Влияние межмолекулярных взаимодействий на пространственное и электронное строение координационных соединений кремния, германия и олова
Диссертация
Исходя из этого, актуальными являются задачи, направленные на установление распределения валентных электронов в координационном окружении элемента IVA группы, оценку энергии координационных связей, образованных атомами Si, Ge и Sn. Другой весьма актуальной задачей является оценка влияния межмолекулярных взаимодействий на прочность координационных связей, что приводит к изменению геометрии… Читать ещё >
Список литературы
- Haaland A. Molecules and models. Oxford University Press US, 2008. 311 p.
- Забалов M.B., Карлов C.C., Зайцева Г. С., Леменовский Д. А. Особенности молекулярной и электронной структуры силатранов, герматранов и их углеродных аналогов // Изв. АН. Сер. Хим. 2006. № 3. С. 448−460.
- Бейдер Р. Атомы в молекулах: Квантовая теория. Мир, 2000. 532 с.
- Allen F.H. The Cambridge Structural Database: a quarter of a million crystal structures and rising // Acta Crystallogr. 2002. Vol. B58, № 3. P. 380−388.
- Haaland A. Covalent versus Dative Bonds to Main Group Metals, a Useful Distinction//Angew. Chem. Int. Ed. 1989. Vol. 28, № 8. P. 992−1007.
- Leopold K.R., Canagaratna M., Phillips J.A. Partially Bonded Molecules from the Solid State to the Stratosphere // Acc. Chem. Res. 1997. Vol. 30, № 2. P. 57−64.
- Turley J.W., Boer F.P. Structural studies of pentacoordinate silicon. I. Phenyl-(2,2,2"-nitrilotriethoxy)silane // J. Am. Chem. Soc. 1968. Vol. 90, № 15. P. 4026030.
- Parkanyi L., Nagy J., Simon K. Crystal and molecular structures of y-1-phenylsilatrane: some structural features of silatranes // J. Appl. Organomet. Chem. 1975. Vol. 101, № l.P. 11−18.
- Parkanyi L., Simon K., Nagy J. Crystal and molecular structure of p-1-phenylsilatrane // Acta Crystallogr. 1974. Vol. 30, № 10. P. 2328−2332.
- Tucker M.G., Dove M.T., Keen D.A. Thermal expansion of the Si-0 bond // J. Phys.: Condens. Matter. 2000. Vol. 12, № 26. P. L425-L430.
- Schomaker V., Trueblood K.N. On the rigid-body motion of molecules in crystals // Acta Crystallogr. 1968. Vol. B24, № 1. P. 63−76.
- Csonka G.I., Hencsei P. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study // J. Mol. Struct.: THEOCI-IEM. 1996. Vol. 362, № 2. P. 199−208.
- Burns W.A., Leopold K.R. Unusually large gas-solid structure differences: a crystallographic study of HCN-BF3 hydrogen cyanide-boron trifluoride. // J. Am. Chem. Soc. 1993. Vol. 115, № 24. P. 11 622−11 623.
- Fiacco D.L., Того A., Leopold K.R. Structure, Bonding, and Dipole Moment of (CH3)3N-S03. A Microwave Study // Inorg. Chem. 2000. Vol. 39, № 1. P. 37−43.
- Burns W.A., Phillips J.A., Canagaratna M., Goodfriend H., Leopold K.R. Partially Formed Bonds In HCN-S03 and CH3CN-SO3: A Comparison between Donor-Acceptor Complexes of S03 and BF3 // J. Phys. Chem. A. 1999. Vol. 103, № 37. P. 7445−7453.
- Buhl M., Steinke Т., Schleyer P. von R., Boese R. Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO Reconciliation of Apparent Experimental Inconsistencies on H3B-NH3 // Angew. Chem. Int. Ed. 1991. Vol. 30, № 9. P. 1160−1161.
- Jonas V., Frenking G., Reetz M.T. Comparative Theoretical Study of Lewis Acid-Base Complexes of BH3, BF3, BC13, A1C13, and S02 // J. Am. Chem. Soc. 1994. Vol. 116, № 19. P. 8741−8753.
- Dillen J., Verhoeven P. The End of a 30-Year-01d Controversy? A Computational Study of the B-N Stretching Frequency of BH3-NI I3 in the Solid State //J. Phys. Chem. A. 2003. Vol. 107, № 14. P. 2570−2577.
- Fiacco D.L., Leopold K.R. Partially Bound Systems as Sensitive Probes of Microsolvation: A Microwave and ab Initio Study of HCN. HCN-BF3 // J. Phys. Chem. A. 2003. Vol. 107, № 16. P. 2808−2814.
- Fiacco D.L., Hunt S.W., Leopold K.R. Structural Change at the Onset of Microsolvation: Rotational Spectroscopy of HCN. HCN-SO3 // J. Phys. Chem. A. 2000. Vol. 104, № 36. P. 8323−8327.
- Стариков А.Г., Миияев P.M. Электронное и пространственное строение сульфамиповой кислоты в кластерах H3N-S03- Ап (где А= NH3, Н20, HF- п=0,1,2,3): ab initio расчеты. // Ж. Неорг. Хим. 2005. Т. 50, № 3. С. 452 460.
- Richardson Т., de Gala S., Crabtree R.H., Siegbahn P.E.M. Unconventional Hydrogen Bonds: Intermolecular B-H--H-N Interactions // J. Am. Chem. Soc. 1995. Vol. 117, № 51. P. 12 875−12 876.
- Morrison C.A., Siddick M.M. Dihydrogen Bonds in Solid BH3NH3 // Angew. Chem. Int. Ed. 2004. Vol. 43, № 36. P. 4780−4782.
- Merino G., Bakhmutov V.l., Vela A. Do Cooperative Proton-Hydride Interactions Explain the Gas-Solid Structural Difference of BI-I3NH3? // J. Phys. Chem. A. 2002. Vol. 106, № 37. P. 8491−8494.
- Dillen J. A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane//J. Phys. Chem. A. 2004. Vol. 108, № 22. P. 4971−4977.
- Schmidt M.W., Windus T.L., Gordon M.S. Structural Trends in Silicon Atranes//J. Am. Chem. Soc. 1995. Vol. 117, № 28. P. 7480−7486.
- Сидоркнн В.Ф., Белоголова Е. Ф. Неэмпирическая оценка чувствительности геометрии хелатных комплексов кремния к влиянию среды: (ароилоксиметил)трифторсиланы // Изв. АН. Сер. Хим. 2003. № 7. С. 1375−1392.
- Sidorkin V.F., Belogolova E.F., Pestunovich V.A. Ab initio study of medium effects on the geometries of the compounds of trigonal-bipyramidal silicon with coordination center ClSiC30 // J. Mol. Struct.: THEOCHEM. 2001. Vol. 538, № 1−3. P. 59−65.
- Sidorkin V.F., Doronina E.P. Cage Silaphosphanes with a P—>Si Dative Bond // Organometallics. 2009. Vol. 28, № 18. P. 5305−5315.
- Чипанина H.H., Аксаментова Т. Н., Воронков М. Г., Турчанинов В. К. Теоретическое исследование структуры димеров (О—>Si)-(ацетокси)трифторсилана // Ж. Структ. Хим. Vol. 47, № 6. С. 1066−1070.
- Биргеле И.С., Кемме А. А., Купче Э. Л., Лиепиньш Э. Э., Мажейка И. Б., Шатц В. Д. Кремнийорганические производные аминоспиртов. Э. Я. Лукевиц. Рига: Зинатне, 1987. 231 с.
- Сидоркин В.Ф., Пестунович В. А., Воронков М. Г. Физическая химия силатранов //Усп. Хим. 1980. Т. 49, № 5. С. 789−813.
- Кочина Т.А., Вражнов Д. В., Синотова Е. Н., Воронков М. Г. Силилиевые ионы // Усп. Хим. 2006. Т. 75, № 2. С. 107−124.
- Купче ЭЛ., Лукевиц Э. Я. Использование констант спин-спинового взаимодействия 15N-X (X=29Si, 73Ge, 117/U9Sn, 207Pb) в структурных исследованиях элементоорганических соединений IV группы // Усп. Хим. 1989. Т. 58, № 11. С. 1777−1799.
- Iwamiya J.H., Maciel G.E. Chemical shifts in silatrane and its derivatives: a study of the transannular interaction // J. Am. Chem. Soc. 1993. Vol. 115, № 15. P. 6835−6842.
- Ignatyev I.S., Schaefer H.F. Stable Hexacoordinated Neutral Complexes between Silyl Halides and Two Water or Two Ammonia Molecules: SiX4Y2 (X = II, F, CI- Y = H20, NH3) // J. Phys. Chem. A. 2001. Vol. 105, № 32. P. 7665−7671.
- Ignatyev I.S., Schaefer H.F. Role of Hexacoordinated Silicon Intermediates in the Hydrolysis and Racemization Reactions of Silyl Halides // Organometallics. 2001. Vol. 20, № 14. P. 3113−3121.
- Игнатьев С.К., Сенников П. Г., Разуваев А. Г., Чупров JI.A. Квантово-химическое исследование бинарных молекулярные комплексов SiF4 с водой, метанолом и диэтиловым эфиром. // Изв. АН. Сер. Хим. 2001. Т. 53, № 12. С. 2211−2218.
- Meier U., Wiillen C.V., Schindler M. Ab initio calculation of magnetic properties by the direct IGLO method // J. Comput. Chem. 1992. Vol. 13, № 5. P. 551−559.
- Miiller T. Cations of Group 14 Organometallics. Academic Press, 2005. Vol. Volume 53. P. 155−215.
- Matczak P. Density Functional Calculations of NMR Properties for Some Tin (IV) Compounds // Main Group Metal. Chem. 2008. Vol. 31, № 3−4. P. 189−202.
- Bagno A., Casella G., Saielli G. Relativistic DFT Calculation of 119Sn Chemical Shifts and Coupling Constants in Tin Compounds // J. Chem. Theory Comput. 2006. Vol. 2, № 1. P. 37−46.
- Enevoldsen Т., Visscher L., Saue Т., Jensen H.J.A., Oddershede J. Relativistic four-component calculations of indirect nuclear spin—spin couplings in MH4 (M = C, Si, Ge, Sn, Pb) and Pb (CH3)3H // J. Chem. Phys. 2000. Vol. 112, № 8. P. 3493−3498.
- Helgaker Т., Jaszunski M., Ruud K. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants // Chem. Rev. 1999. Vol. 99, № 1. P. 293−352.
- Olsson L., Ottosson C.-H., Cremer D. Properties of R3SiX Compounds and R3Si+ Ions: Do Silylium Ions Exist in Solution? // J. Am. Chem. Soc. 1995. Vol. 117, № 28. P. 7460−7479.
- Arshadi M., Johnels D., Edlund U., Ottosson C.-H., Cremer D. Solvated Silylium Cations: Structure Determination by NMR Spectroscopy and the NMR/Ab Initio/IGLO Method // J. Am. Chem. Soc. 1996. Vol. 118, № 21. P. 5120−5131.
- Seiler O., Burschka C., Gotz K., Kaupp M., Metz S., Tacke R. The New X6 Si-Silicate Dianion Si (NCO)6. Synthesis and Structural Characterization of [K (18-crown-6)]2[Si (NCO)6] // Z Anorg AUg Chem. 2007. Vol. 633, № 15. P. 2667−2670.
- Gerlach D., Brendler E., Heine Т., Wagler J. Dianion of Pyrrole-2-N-(o-hydroxyphenyl)carbaldimine as an Interesting Tridentate (ONN) Ligand System in Hypercoordinate Silicon Complexes // Organometallics. 2007. Vol. 26, № i.p. 234−240.
- Mushcr J.I. The Chemistry of Hypervalent Molecules // Angew. Chem. Int. Ed. 1969. Vol. 8, № 1. P. 54−68.
- Сидоркин В.Ф., Пестунович B.A., Воронков М. Г. Структура силатранов в рамках теории гипервалентных связей // Доклады АН. 1977. Vol. 235, № 7. Р. 1363−1366.
- Цирельсон В.Г. Квантовая химия. Молекулы, молекулярные системы и твердые тела. Москва: Бином, 2010. 496 с.
- Бушмаринов И.С., Лысенко К. А., Антипин М. Ю. Энергия атомов в теории «Атомы в молекулах» и ее использование для решения химических задач //Усп. Хим. 2009. Т. 78, № 4. С. 307−327.
- Anglada J.M., Во С., Bofill J.M., Crehuct R., Poblet J.M. Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si N Dative
- Bond. A Theoretical Study I I Organometallics. 1999. Vol. 18, № 26. P. 5584−5593.
- Belogolova E.F., Sidorkin V.F. Ab initio and DFT study of the structure of pentacoordinated silicon compounds: Si-substituted (O-Si)dimethyl (N-acetylacetamidomethyl)silanes // J. Mol. Struct.: THEOCHEM. 2004. Vol. 668, № 2−3. P. 139−145.
- Sidorkin V.F., Belogolova E.F., Pestunovich V.A. Molecular Design of Neutral Intramolecular Complexes Bearing Two Silicon Atoms Anchored by a Carbonyl Oxygen Atom: N, N'-Bis (silylmethyl)propylene Ureas // Chem. Eur. J. 2006. Vol. 12, № 7. P. 2021−2031.
- I-Iagemann M., Mix A., Berger R.J.F., Pape T., Mitzel N.W. Strong Intramolecular Si-N Interactions in the Chlorosilanes C13-nHnSi0CH2CH2NMe2 (n = 1−3) // Inorg. Chem. 2008. Vol. 47, № 22. P. 10 554−10 564.
- Karlov S.S., Tyurin D.A., Zabalov M.V., Churakov A.V., Zaitseva G.S. Quantum chemical study of group 14 elements pentacoordinated derivatives metallatranes // J. Mol. Struct.: THEOCHEM. 2005. Vol. 724, № 1−3. P. 31−37.
- Nelyubina Y.V., Antipin M.Yu., Lyssenko K.A. Are Halide. Halide Contacts a Feature of Rock-Salts Only? // J. Phys. Chem. A. 2007. Vol. Ill, № 6. P. 1091−1095.
- Nelyubina Y.V., Lyssenko K.A., Kotov V.Y., Antipin M.Yu. Anion-Anion Assembly in Crystal of Sodium Nitroprusside // J. Phys. Chem. A. 2008. Vol. 112, № 37. P. 8790−8796.
- Henn J., Ilge D., Leusser D., Stalke D., Engels B. On the Accuracy of Theoretically and Experimentally Determined Electron Densities of Polar Bonds // J. Phys. Chem. A. 2004. Vol. 108, № 43. P. 9442−9452.
- Bader R.F.W., Essen H. The characterization of atomic interactions // J. Chem. Phys. 1984. Vol. 80, № 5. P. 1943−1960.
- Cremer D., Kraka E. Chemical Bonds without Bonding Electron Density -Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond? // Angew. Chem. Int. Ed. 1984. Vol. 23, № 8. P. 627 628.
- Бродская Е.И., Воронков М. Г. Оценка трансаннулярной связи Si N в 1-замещенных силатранах // Изв. AI-I. Сер. Хим. № 7. С. 1694.
- Voronkov M.G., Baryshok V.P., Klyuchnikov V.A., Korchagina A.N., Pepekin V.I. Thermochemistry of organosilicon compounds: II. 1-Organylsilatranes //J. Organomet. Chem. 1989. Vol. 359, № 2. P. 169−177.
- Poleshchuk O.K., Shevchenko E.L., Branchadell V., Lein M., Frenking G. Energy analysis of the chemical bond in group IV and V complexes: A density functional theory study // Int. J. Quant. Chem. 2005. Vol. 101, № 6. P. 869−877.
- Ziegler Т., Rauk A. On the calculation of bonding energies by the Hartree Fock Slater method // Theor. Chim. Acta. 1977. Vol. 46, № 1. P. 1−10.
- Reed A.E., Curtiss L.A., Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint// Chem. Rev. 1988. Vol. 88, № 6. P. 899−926.
- Fiacco D.L., Mo Y., Hunt S.W., Ott M.E., Roberts A., Leopold K.R. Dipolc Moments of Partially Bound Lewis Acid-Base Adducts // J. Phys. Chem. A. 2001. Vol. 105, № 2. P. 484−493.
- Hunt S.W., Leopold K.R. Molecular and Electronic Structure of C5H5N-S03: Correlation of Ground State Physical Properties with Orbital Energy Gaps in Partially Bound Lewis Acid-Base Complexes // J. Phys. Chem. A. 2001. Vol. 105, № 22. P. 5498−5506.
- Ignatyev I.S., Partal F., Lopez Gonzalez J.J. Condensation reactions in silanol-water clusters // Chem. Phys. Lett. 2003. Vol. 368, № 5−6. P. 616 624.
- Балахчи Г. К., Кейко B.B., Сидоркин В. Ф., Пестунович В. А., Воронков М. Г. Расчет энергии напряжения реакций SN2-THna на основе порядков связей на примере экзо-эндо перехода молекулы силатрана // Доклады АН. 1984. Т. 275, № 2. С. 393−396.
- Bylikin S. Yu., Shipov A.G., Negrebetsky V.V., Baukov Yu. I., Ovchinnikov Yu. E., Pogozhikh S.A., Pestunovich S.V., Belousova L.I., Belogolova E.F.,
- Kalikhman I., Kertsnus-Banchik E., Gostevskii B., Kocher N., Stalke D., Kost D. Reversible Neutral Dissociation of the N-Si Dative Bond in Hexacoordinate Hydrido Complexes of Silicon // Organometallics. 2009. Vol. 28, № 2. P. 512−516.
- Boggs J.E., Peng C., Pestunovich V.A., Sidorkin V.F. Structure and bonding in 1-methylsilatrane and 1-fluorosilatrane // J. Mol. Struct.: THEOCHEM. 1995. Vol. 357, № 1−2. P. 67−73.
- Rioux F., Schmidt M.W., Gordon M.S. Molecular Structures for Azatitanatranes // Organometallics. 1997. Vol. 16, № 2. P. 158−162.
- Espinosa E., Molins E., Lecomte C. Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities // Chem. Phys. Lett. 1998. Vol. 285, № 3−4. P. 170−173.
- Espinosa E., Lecomte C., Molins E. Experimental electron density overlapping in hydrogen bonds: topology vs. energetics // Chem. Phys. Lett. 1999. Vol. 300, № 5−6. P. 745−748.
- Espinosa E., Alkorta I., Rozas I., Elguero J., Molins E. About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions // Chem. Phys. Lett. 2001. Vol. 336, № 5−6. P. 457161.
- Kirzhnits D. A. Quantum corrections to the Thomas-Fermi equation // Sov. Phys. JETP. 1957. № 5. P. 64−72.
- Doronina E.P., Sidorkin V.F., Lazareva N.F. (PO^Si) Chelates of Silylmethyl Derivatives of Phosphoric Acids R2P(0)ZCH2SiMe3-n Haln (n= 1−3- Z = 0, NMe, CH2, S) // Organometallics. 2010. Vol. 29, № 15. P. 33 273 340.
- Hohenberg P., Kohn W. Inhomogeneous Electron Gas // Phys. Rev. 1964. Vol. 136, № 3B. P. B864.
- Kohn W., Sham L.J. Self-Consistent Equations Including Exchange and Correlation Effects // Phys. Rev. 1965. Vol. 140, № 4A. P. A1133.
- Perdew J.P., Zunger A. Self-interaction correction to density-functional approximations for many-electron systems // Phys. Rev. B. 1981. Vol. 23, № 10. P. 5048.
- Vosko S.H., Wilk L., Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis // Can. J. Phys. 1980. Vol. 58, № 8. P. 1200−1211.
- Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density// Phys. Rev. B. 1988. Vol. 37, № 2. P. 785.
- Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior // Phys. Rev. A. 1988. Vol. 38, № 6. P. 3098.
- Perdew J.P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas // Phys. Rev. B. 1986. Vol. 33, № 12. P. 8822.
- Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy // Phys. Rev. B. 1992. Vol. 45, № 23. P. 13 244.
- Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple // Phys. Rev. Lett. 1996. Vol. 77, № 18. P. 3865.
- Perdew J.P., Kurth S., Zupan A., Blaha P. Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation // Phys. Rev. Lett. 1999. Vol. 82, № 12. P. 2544.
- Bccke A.D. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. 1993. Vol. 98, № 7. P. 5648.
- Martin R.M. Electronic structure: basic theory and practical methods. Cambridge University Press, 2004. 654 p.
- Ditchfield R, Hehre W.J., Pople J.A. Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules //J. Chem. Phys. 1971. Vol. 54, № 2. P. 724.
- Slater J.C. Wave Functions in a Periodic Potential // Phys. Rev. 1937. Vol. 51, № 10. P. 846.
- Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism // Phys. Rev. 1990. Vol. B41, № 11. P. 7892.
- Bloechl P.E. Projector augmented-wave method // Phys. Rev. B. 1994. Vol. 50, № 24. P. 17 953.
- Kresse G., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method // Phys. Rev. B. 1999. Vol. 59, № 3. p. 1758.
- Федоров A.C., Сорокин П. Б., Аврамов П. В., Овчинников С. Г. Моделирование свойств электронной структуры ряда углеродных и неуглеродных нанокластеров и их взаимодействие с легкими элементами. Новосибирск: Издательство СО РАН, 2006. CD-ROM р.
- Andrews S.B., Burton N.A., Hilier I.H., Holender J.M., Gillan M.J. Molecular electronic structure calculations employing a plane wave basis: acomparison with Gaussian basis calculations // Chem. Phys. Lett. 1996. Vol. 261. P. 521−526.
- Meier R.J. On the effectiveness of ultra-soft pseudopotentials in plane-wave based molecular electronic structure calculations // J. Mol. Struct.: THEOCHEM. 1999. Vol. 467, № 1. P. 79−83.
- Lippert G., Hutter J., Parrinello M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations // Theor. Chim. Acta. 1999. Vol. 103, № 2. P. 124−140.
- Massobrio C., Ruiz E. Localized orbitals vs. pseudopotential-plane waves basis sets: Performances and accuracy for molecular magnetic systems // Monats. Chem. 2003. Vol. 134, № 2. P. 317−326.
- Tosoni S., Tuma C., Sauer J., Civalleri B., Ugliengo P. A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case // J. Chem. Phys. 2007. Vol. 127, № 15. P. 154 102.
- Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond // J. Comput. Chem. 2008. Vol. 29, № 13. P. 2044−2078.
- VandeVondele J., Krack M., Mohamed F., Parrinello M., Chassaing T., Hutter J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach // Comp. Phys. Comm. 2005. Vol. 167, № 2. P. 103−128.
- Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., Luitz J. WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties. Austria: Techn. Universitat Wien, 2001.
- Clark S.J., Segall M.D., Pickard C.J., Hasnip P.J., Probert M.J., Refson K., Payne M.C. First principles methods using CASTEP // Z. Kristallogr. 2005. Vol. 220, № 5−6. P. 567−570.
- Delley B. From molecules to solids with the DMol3 approach // J. Chem. Phys. 2000. Vol. 113, № 18. P. 7756.
- Kresse G., Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set // Phys. Rev. B. 1996. Vol. 54, № 16. P. 11 169.
- Kresse G., Hafner J. Ab initio molecular dynamics for liquid metals // Phys. Rev. B. 1993. Vol. 47, № 1. P. 558.
- Kresse G., Furthmuller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set // Comput. Mat. Sci. 1996. Vol. 6. P. 15−50.
- Adreoni W., Curioni A. New advances in chemistry and materials science with CPMD and parallel computing // Parallel Computing. 2000. Vol. 26. P. 819−842.
- Dovesi R., Orlando B., Civalleri B., Roetti R., Saunders V.R., Zicovich-Wilson C.M. CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals // Z. Kristallogr. 2005. Vol. 220, № 5−6. P. 571−573.
- Solcr J.M., Artacho E., Gale J.D., Garcia A., Junquera J., Ordejon P., Sanchez-Portal D. The SIESTA method for ab initio order- N materials simulation //J. Phys.: Condens. Matter. 2002. Vol. 14, № 11. P. 2745.
- Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations //Phys. Rev. B. 1991. Vol. 43, № 3. P. 1993.
- Neumann M.A., Perrin M.-A. Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction//J. Phys. Chem. B. 2005. Vol. 109, № 32. P. 15 531−15 541.
- Byrd E.F.C., Scuseria G.E., Chabalowski C.F. An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT // J. Phys. Chem. B. 2004. Vol. 108, № 35. P. 13 100−13 106.
- Pichierri F., Sekine A., Ebisuzaki T. Pressure-induced structural change of the tetrafluoro-p-benzoquinone (p-fluoranil) crystal from ab initio total energy calculations // Chem. Phys. Lett. 2001. Vol. 264. P. 9−19.
- Nagayoshi K., Kitaura K., Koseki S., Re S., Kobayashi K., Choe Y.-K., Nagase S. Calculation of packing structure of methanol solid using ab initio lattice energy at the MP2 level // Chem. Phys. Lett. 2003. Vol. 369, № 5−6. P. 597−604.
- Civalleri B., Doll K., Zicovich-Wilson C.M. Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea // J. Phys. Chem. B. 2007. Vol. 111, № 1. P. 26−33.
- Perdew J.P., Ruzsinszky A., Csonka G.I., Vydrov O.A., Scuseria G.E., Constantin L.A., Zhou X., Burke K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces // Phys. Rev. Lett. 2008. Vol. 100, № 13. P. 136 406.
- Armiento R., Mattsson A.E. Functional designed to include surface effects in self-consistent density functional theory // Phys. Rev. B. 2005. Vol. 72, № 8. P. 85 108.
- Zhao Y., Truhlar D.G. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions // J. Phys. Chem. A. 2005. Vol. 109, № 25. P. 5656−5667.
- Moellmann J., Grimme S. Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in abis-thiophene derivative // Phys. Chem. Chem. Phys. 2010. Vol. 12, № 30. P. 8500.
- Williams R.W., Malhotra D. van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD // Chem. Phys. 2006. Vol. 327, № 1. P. 54−62.
- Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction // J. Comput. Chem. 2006. Vol. 27, № 15. P. 1787−1799.
- Mcijcr E.J., Sprik M. A density-functional study of the intermolecular interactions of benzene // J. Chem. Phys. 1996. Vol. 105, № 19. P. 8684.
- Bernasconi M., Parrinello M., Chiarotti G.L., Focher P., Tosatti E. Anisotropic a-C:H from Compression of Polyacetylene // Phys. Rev. Lett. 1996. Vol. 76, № 12. P. 2081.
- Riley K.E., Pitonak M., Jurecka P., Hobza P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories // Chem. Rev. 2010. Vol. 110, № 9. P. 5023−5063.
- Conroy M.W., Oleynik I.I., Zybin S.V., White C.T. Density Functional Theory Calculations of Solid Nitromethane under Hydrostatic and Uniaxial Compressions with Empirical van der Waals Correction // J. Phys. Chem. A. 2009. Vol. 113, № 15. P. 3610−3614.
- Wiedemann H.G. Applications of thermogravimetry for vapor pressure determination // Theor. Chim. Acta. 1972. Vol. 3, № 5. P. 355−366.
- Dunitz J.D., Gavezzotti A. How molecules stick together in organic crystals: weak intermolecular interactions // Chem. Soc. Rev. 2009. Vol. 38, № 9. P. 2622−2633.
- Берштейн Д. Полиморфизм молекулярных кристаллов. Москва: Наука, 2007. 511 с.
- Gale J.D., Rohl A.L. The General Utility Lattice Program (GULP) // Molecular Simulation. 2003. Vol. 29, № 5. P. 291.
- Neumann M.A., Leusen F.J.J., Kendrick J. A Major Advance in Crystal Structure Prediction 13 // Angew. Chem. Int. Ed. 2008. Vol. 47, № 13. P. 2427−2430.
- Rovira C., Novoa J.J. A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom-Atom Force Field Predictions // J. Phys. Chem. B. 2001. Vol. 105, № 9. P. 17 101 719.
- Boese R., Blaser D., Latz R., Baumen A. Acetic acid at 40K // Acta Crystallogr. 1999. Vol. C55, № 2. P. IUC9900001.
- Allan D.R., Clark S.J. Comparison of the high-pressure and low-temperature structures of ethanol and acetic acid // Phys. Rev. B. 1999. Vol. 60, № 9. P. 6328.
- Boese R., Downs A.J., Greene T.M., Hall A.W., Morrison C.A., Parsons S. Polymorphism in the Crystal Structures of the Group 13 Trimethyls // Organometallics. 2003. Vol. 22, № 12. P. 2450−2457.
- Chisholm J.A., Motherwell S., Tulip P.R., Parsons S., Clark S.J. An ab Initio Study of Observed and Hypothetical Polymorphs of Glycine // Crystal Growth & Design. 2005. Vol. 5, № 4. P. 1437−1442.
- Freeman C.M., Andzelm J.W., Ewig C.S., Hill J.-R., Delley B. The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory // Chem. Commun. 1998. № 22. P. 24 552 456.
- Rivera S.A., Allis D.G., Hudson B.S. Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen
- Bonded Species // Crystallogr. Growth Des. 2008. Vol. 8, № 11. P. 39 053 907.
- Hongo K., Watson M.A., Sanchez-Carrera R.S., Iitaka T., Aspuru-Guzik A. Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study // Phys. Chem. Lett. 2010. Vol. 1. P. 1789−1794.
- Lin T., Liu X.Y., He C. A DFT Study on Poly (lactic acid) Polymorphs // Polymer. 2010. Vol. 51. P. 2779−2775.
- Plernandez-Paredes J., Glossman-Mitnik D., Esparza-Ponce H.E., Alvarez-Ramos M.E., Duarte-Moller A. Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal // J. Mol. Struct. 2008. Vol. 875, № 1−3. P. 295−301.
- Liu Y.H., Xie Y., Lu Z.Y. Electronic and charge-transport properties of 1, 1, 2, 3, 4, 5-hexaphenysilole (HPS) crystal from theoretical calculations // Chem. Phys. 2009. Vol. 367. P. 160−166.
- Sanchez-Carrera R.S., Coropceanu V., Kim E.-G., Bredas J.-L. ChargeTransport Properties of the 1,4-Diiodobenzene Crystal: A Quantum-Mechanical Study // Chem. Mater. 2008. Vol. 20, № 18. P. 5832−5838.
- Kim E.G., Bredas J.L. Electronic Evolution of Poly (3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals // J. Am. Chem. Soc. 2008. Vol. 130, № 50. P. 16 880−16 889.
- Reshak A.H., Stys D., Auluck S., Kityk I.V. Ab Initio Calculation of the Electronic Band Structure, Density of States and Optical Properties of a-2-Methyl-1 -nitroisothiourea // J. Phys. Chem. B. 2009. Vol. 113, № 38. P. 12 648−12 654.
- Li P.X., Jiang H.L., Feng M.L., Mao J.G. New Organically Templated Copper (I) Sulfites: the Role of Sulfite Anion as Both Soft and Hard Ligand // Inorg. Chem. 2007. Vol. 46, № 20. P. 8302−8308.
- Li Y., Zheng G., Lin C., Lin J. Synthesis, structure and optical properties of different dimensional organic-inorganic perovskites // Solid State Sciences. 2007. Vol. 9, № 9. P. 855−861.
- Middlemiss D.S., Lawton L.M., Morrison C.A., Wilson C.C. Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: Cu (HF2)(pyz) 2. BF4 // Chem. Phys. Lett. 2008. Vol. 459, № 1−6. P. 119−123.
- Weinhold F., Landis C.R. A Natural Bond Orbital Donor-Acceptor Perspectiv. Madison: University of Wisconsin, 2005. 760 p.
- Bieglcr-Konig F.W., Bader R.F.W., Tang T.-H. Calculation of the average properties of atoms in molecules. II // J. Comput. Chem. 1982. Vol. 3, № 3. P. 317−328.
- Biegler-Koenig F., Schonbohm J., Bayles D. AIM2000—A Program to Analyze and Visualize Atoms in Molecules // J. Comput. Chem. 2001. Vol. 22, № 5. P. 545−559.
- Popelier P.L.A. MORPHY, a program for an automated «atoms in molecules» analysis // Comp. Phys. Comm. 1996. Vol. 93, № 2−3. P. 212 240.
- Noury S., Krokidis X., Fuster F., Silvi B. Computational tools for the electron localization function topological analysis // Computers & Chemistry. 1999. Vol. 23, № 6. P. 597−604.
- Keith T.A. AIMALL, version 09.04.23, http://aim.tkgristmill.com/.
- Bertini L., Cargnoni F., Gatti C. Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science // Theor. Chim. Acta. 2007. Vol. 117, № 5. P. 847−884.
- Hansen N.K., Coppens P. Testing aspherical atom refinements on small-molecule data sets // Acta Crystallogr. 1978. Vol. A34, № 6. P. 909−921.
- Brunning H., Feil D. Modeling the diffraction process of molecular crystals: computation of X-ray scattering intensities from ab initio electron densities // Acta Crystallogr. 1992. Vol. A48, № 6. P. 865−872.
- Vries R.Y., Feil D., Tsirelson V.G. Extracting charge density distributions from diffraction data: a model study on urea // Acta Crystallogr. 2000. Vol. B56, № l.P. 118−123.
- Kohout M. Programs DGrid and Basin, http://www.cpfs.mpg.de/~kohout/dgrid.html. 2005.
- Tang W., Sanville E., Henkelman G. A grid-based Bader analysis algorithm without lattice bias //J. Phys.: Condens. Matter. 2009. Vol. 21. P. 84 204.
- Katan C., Rabilier P., Lecomte C., Guezo M., Oison V., Souhassou M. Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities // J. Appl. Crystallogr. 2003. Vol. 36. P. 65−73.
- Aray Y., Rodriguez J., Lopez-Boada R. A Numerical Method for the Topological Analysis of the Laplacian of the Electronic Charge Density in Molecules and Solids // J. Phys. Chem. A. 1997. Vol. 101, № 11. P. 21 782 184.
- Yim W.-L., Kliiner T. Atoms-in-molecules analysis for planewave DFT calculations A numerical approach on a successively interpolated charge density grid // J. Comput. Chem. 2008. Vol. 29, № 8. P. 1306−1315.
- Bader R.F.W., Gillespie R.J., Martin F. Core distortions in metal atoms and the use of effective core potentials // Chem. Phys. Lett. 1998. Vol. 290, № 46. P. 488−494.
- Cioslowski J., Piskorz P. Properties of atoms in molecules from valence-electron densities augmented with core-electron contributions // Chem. Phys. Lett. 1996. Vol. 255, № 4−6. P. 315−319.
- Vyboishchikov S.F., Sierraalta A., Frenking G. Topological analysis of electron density distribution taken from a pseudopotential calculation // J. Comput. Chem. 1997. Vol. 18, № 3. P. 416−429.
- Ho M., Schmider H., Edgecombe K.E., Jr V.H.S. Topological analysis of valence electron charge distributions from semiempirical and ab initio methods // Int. J. Quant. Chem. 1994. Vol. 52, № S28. P. 215−226.
- Vener M.V., Manaev A.V., Egorova A.N., Tsirelson V.G. QTAIM Study of Strong H-Bonds with the 0~II ¦¦A Fragment (A = O, N) in Three-Dimcnsional Periodical Crystals // J. Phys. Chem. A. 2007. Vol. 111, № 6. P. 1155−1162.
- Munshi P., Jelsch C., Hathwar V.R., Guru Row T.N. Experimental and Theoretical Charge Density Analysis of Polymorphic Structures: The Case of Coumarin 314 Dye // Crystal Growth & Design. 2010. Vol. 10, № 4. P. 1516−1526.
- Ellena J., Goeta A.E., Howard J.A.K., Punte G. Role of the Hydrogen Bonds in Nitroanilines Aggregation: Charge Density Study of 2-Methyl-5-nitroaniline // J. Phys. Chem. A. 2001. Vol. 105, № 38. P. 8696−8708.
- Harris R.K., Wasylishen R.E., Duer M.J. NMR Crystallography. John Wiley and Sons, 2009. 523 p.
- Van de Walle C.G., Blochl P.E. First-principles calculations of hyperfine parameters // Phys. Rev. B. 1993. Vol. 47, № 8. P. 4244.
- Mauri F., Pasquarello A., Pfrommer B.G., Yoon Y.-G., Louie S.G. Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis // Phys. Rev. B. 2000. Vol. 62, № 8. P. R4786.
- Schmidt J., Hoffmann A., Spiess H.W., Sebastiani D. Bulk Chemical Shifts in Hydrogen-Bonded Systems from First-Principles Calculations and Solid-State-NMR // J. Phys. Chem. B. 2006. Vol. 110, № 46. P. 23 204−23 210.
- Sebastiani D., Goward G., Schnell I., Spiess H.W. NMR chemical shifts in proton conducting crystals from first principles // J. Mol. Struct.: THEOCHEM. 2003. Vol. 625, № 1−3. P. 283−288.
- Pickard C.J., Mauri F. All-electron magnetic response with pseudopotentials: NMR chemical shifts // Phys. Rev. B. 2001. Vol. 63, № 24. P. 245 101.
- Harris R.K., Hodgkinson P., Pickard C.J., Yates J.R., Zorin V. Chemical shift computations on a crystallographic basis: some reflections and comments // Magn. Reson. Chem. 2007. Vol. 45, № SI. P. S174-S186.
- Dumez J.-N., Pickard C.J. Calculation of NMR chemical shifts in organic solids: Accounting for motional effects // J. Chem. Phys. 2009. Vol. 130, № 10. P. 104 701.
- Yates J.R., Dobbins S.E., Pickard C.J., Mauri F., Ghi P.Y., Harris R.K. A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen // Phys. Chem. Chem. Phys. 2005. Vol. 7, № 7. P. 1402−1407.
- Harris R.K., Cadars S., Emsley L., Yates J.R., Pickard C.J., Jetti R.K.R., Griesser U.J. NMR crystallography of oxybuprocaine hydrochloride, Modification II // Phys. Chem. Chem. Phys. 2007. Vol. 9, № 3. P. 360.
- Salager E., Stein R.S., Pickard C.J., Elena B., Emsley L. Powder NMR crystallography of thymol // Phys. Chem. Chem. Phys. 2009. Vol. 11, № 15. P. 2610.
- Hung I., Uldry A.-C., Becker-Baldus J., Webber A.L., Wong A., Smith M.E., Joyce S.A., Yates J.R., Pickard C.J., Dupree R., Brown S.P. Probing1. c 1 «7 | < n
- Ieteronuclear N- O and C- O Connectivities and Proximities by SolidState NMR Spectroscopy // J. Am. Chem. Soc. 2009. Vol. 131, № 5. P. 1820−1834.
- Zheng A., Liu S.-B., Deng F. C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models // J. Comput. Chem. 2009. Vol. 30, № 2. P. 222−235.
- Dos A., Schimming V., Tosoni S., Limbach H.-H. Acid-Base Interactions and Secondary Structures of Poly-L-lysine Probed by 15N and I3C Solid State NMR and Ab initio Model Calculations // J. Phys. Chem. B. 2008. Vol. 112, № 49. P. 15 604−15 615.
- Harris R.K., Ghi P.Y., Hammond R.B., Ma C.Y., Roberts K.J., Yates J.R., Pickard C.J. Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide // Magn. Reson. Chem. 2006. Vol. 44, № 3. P. 325−333.
- Salager E., Day G.M., Stein R.S., Pickard C.J., Elena B., Emsley L. Powder Crystallography by Combined Crystal Structure Prediction and HighResolution 1H Solid-State NMR Spectroscopy // J. Am. Chem. Soc. 2010. Vol. 132, № 8. P. 2564−2566.
- Yates J.R., Pickard C.J., Payne M.C., Dupree R., Profeta M., Mauri F. Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs // J. Phys. Chem. A. 2004. Vol. 108, № 28. P. 6032−6037.
- Zeitler J.A., Taday P.F., Newnham D.A., Pepper M., Gordon K.C., Rades T. Terahertz pulsed spectroscopy and imaging in the pharmaceutical setting a review // J. Pharm. Pharmacol. 2007. Vol. 59, № 2. P. 209−223.
- Jepsen P.U., Cooke D.G., Koch M. Terahertz spectroscopy and imaging -Modern techniques and applications // Laser & Photon. Rev. 2011. Vol. 5, № 1. P. 124−166.
- Dexheimer S.L. Terahertz Spectroscopy: Principles and Applications. 1st ed. CRC Press, 2007.
- Ciezak J.A., Trevino S.F. The molecular structure and inelastic neutron scattering spectra of 2,6-Diamino-3, 5-dinitropyrazine // J. Mol. Struct.: THEOCHEM. 2005. Vol. 723, № 1−3. P. 241−244.
- Plazanet M., Fukushima N., Johnson M.R. Modelling molecular vibrations in extended hydrogen-bonded networks-crystalline bases of RNA and DNA and the nucleosides // Chem. Phys. 2002. Vol. 280, № 1−2. P. 53−70.
- Hermet P., Bantignies J.-L., Rahmani A., Sauvajol J.-L., Johnson M.R., Serein F. Far- and Mid-Infrared of Crystalline 2,2'-Bithiophene: Ab Initio Analysis and Comparison with Infrared Response // J. Phys. Chem. A. 2005. Vol. 109, № 8. P. 1684−1691.
- Ciezak J.A., Trevino S.F. Inelastic neutron scattering spectrum of cyclotrimethylenetrinitramine: A comparison with solid-state electronic structure calculations // J. Phys. Chem. A. 2006. Vol. 110, № 15. P. 51 495 155.
- Hudson M.R., Allis D.G., Hudson B.S. The Vibrational Spectrum of Parabanic Acid by Inelastic Neutron Scattering Spectroscopy and Simulation by Solid-State DFT // J. Phys. Chem. A. 2010. Vol. 114, № 10. P. 36 303 641.
- Trivella A., Gaillard T., Stote R.H., Helhvig P. Far infrared spectra of solid state aliphatic amino acids in different protonation states // J. Chem. Phys. 2010. Vol. 132, № 11. p. 115 105.
- Marx D., flutter J. Ab initio molecular dynamics: Theory and Implementation // Modern methods and algorithms of quantum chemistry. 2000. Vol. l.P. 301−449.
- Hudson B.S., Tse J.S., Zgierski M.Z., Parker S.F., Braden D.A., Middleton C. The inelastic incoherent neutron spectrum of crystalline oxamide: experiment and simulation of a solid // Chem. Phys. 2000. Vol. 261, № 1−2. P. 249−260.
- Johnson M.R., Trommsdorff H.P. Dispersion of vibrational modes in benzoic acid crystals // Chem. Phys. Lett. 2002. Vol. 364, № 1−2. P. 34−38.
- King M.D., Hakey P.M., Korter T.M. Discrimination of Chiral Solids: A Terahertz Spectroscopic Investigation of L- and DL-Serine // J. Phys. Chem. A. 2010. Vol. 114, № 8. P. 2945−2953.
- Hakey P.M., Allis D.G., Hudson M.R., Ouellette W., Korter T.M. Terahertz Spectroscopic Investigation of S-(+)-Ketamine Hydrochloride and Vibrational Assignment by Density Functional Theory // J. Phys. Chem. A. 2010. Vol. 114, № 12. P. 4364−4374.
- Jepsen P.U., Clark S.J. Precise ab-initio prediction of terahertz vibrational modes in crystalline systems // Chem. Phys. Lett. 2007. Vol. 442, № 4−6. P. 275−280.
- Takahashi M., Kawazoe Y., Ishikawa Y., Ito H. Interpretation of temperature-dependent low frequency vibrational spectrum of solid-state bcnzoic acid dimer // Chem. Phys. Lett. 2009. Vol. 479, № 4−6. P. 211−217.
- Burnett A.D., Kendrick J., Cunningham J.E., Hargreaves M.D., Munshi Т., Edwards II.G., Linfield E.H., Davies A.G. Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN // Chem. Phys. Chem. 2010. Vol. 11, № 2. P. 368−378.
- Morrison C.A., Wright D.S., Layfield R.A. Interpreting Molecular Crystal Disorder in Plumbocene, Pb (C5H5)2: Insight from Theory // J. Am. Chem. Soc. 2002. Vol. 124, № 23. P. 6775−6780.
- Воронцов И.И., Потехин K.A., Антипин М. Ю., Занин И. Е. Изучение фазовых переходов в кристалле декаметилосмоцена в широком температурном интервале // Кристаллография. 2000. Vol. 45, № 2. Р. 266−274.
- Seiler P., Dunitz J.D. A new interpretation of the disordered crystal structure of ferrocene//Acta Crystallogr. 1979. Vol. B35, № 5. P. 1068−1074.
- Antipin M.Yu., Boese R. Structure of vanadocene in the temperature interval 108−357 K and the nature of the ring disorder // Acta Crystallogr. 1996. Vol. B52, № 2. P. 314−322.
- Wilson C.C., Thomas L.H., Morrison C.A. A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods // Chem. Phys. Lett. 2003. Vol. 381, № 1−2. P. 102−108.
- Boese R., Antipin M.Yu., Blaser D., Lyssenko K.A. Molecular Crystal Structure of Acetylacetone at 210 and 110 K: Is the Crystal Disorder Static or Dynamic? // J. Phys. Chem. B. 1998. Vol. 102, № 44. P. 8654−8660.
- Vcner M.V., Manaev A.V., Tsirelson V.G. Proton Dynamics in Strong (Short) Intramolecular H-Bond. DFT Study of the KH Maleate Crystal // J. Phys. Chem. A. 2008. Vol. 112, № 51. P. 13 628−13 632.
- Vener M.V., Librovich N.B. The structure and vibrational spectra of proton hydrates: H502+ as a simplest stable ion // Int. Revs, in Phys. Chem. 2009. Vol. 28, № 3. P. 407−434.
- Morrison C.A., Siddick M.M., Camp P.J., Wilson C.C. Toward Understanding Mobile Proton Behavior from First Principles Calculation: The Short Hydrogen Bond in Crystalline Urea- Phosphoric Acid // J. Am. Chem. Soc. 2005. Vol. 127, № 11. P. 4042^1048.
- Jezierska-Mazzarello A., Vuilleumier R., Panek J.J., Ciccotti G. Molecular Property Investigations of an ortho-Hydroxy Schiff Base Type Compound with the First-Principle Molecular Dynamics Approach // J. Phys. Chem. B.2010. Vol. 114, № LP. 242−253.
- Tuckerman M.E., Klein M.L. Ab initio molecular dynamics study of solid nitromethane // Chem. Phys. Lett. 1998. Vol. 283, № 3−4. P. 147−151.
- Landerville A.C., Oleynik I.I., White C.T. Reactive Molecular Dynamics of Hypervelocity Collisions of PETN Molecules // J. Phys. Chem. A. 2009. Vol. 113, № 44. P. 12 094−12 104.
- Manaa M.R., Fried L.E., Melius C.F., Elstner M., Frauenheim T. Decomposition of HMX at extreme conditions: A molecular dynamics simulation // J. Phys. Chem. A. 2002. Vol. 106, № 39. P. 9024−9029.
- Porezag D., Frauenheim T., Kohler T., Seifert G., Kaschner R. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon // Phys. Rev. B. 1995. Vol. 51, № 19. P. 12 947.
- Reilly A.M., Habershon S., Morrison C.A., Rankin D.W.H. Simulating thermal motion in crystalline phase-I ammonia // J. Chem. Phys. 2010. Vol. 132, № 13. P. 134 511.
- Kaduk J.A., I-Ianko J.A. Salts of aromatic carboxylates: the crystal structures of nickel (II) and cobalt (II) 2,6-naphthalenedicarboxylate tetrahydrate // J. Appl. Crystallogr. 2001. Vol. 34, № 6. P. 710−714.
- Kaduk J.A. Terephthalate salts of dipositive cations // Acta Crystallogr. 2002. Vol. B58, № 5. P. 815−822.
- Boese A.D., Doltsinis N.L., Handy N.C., Sprick M. New generalized gradient approximation functional // J. Chem. Phys. Vol. 112, № 4. P. 1670−1678.
- Qi G., Jeffrey G.A., Ruble J.R., Mcmullan R.K. A single-crystal neutron-diffraction refinenment of benzamide at 15-K and 123-K// Acta Crystallogr. 1991. Vol. B47. P. 742−745.
- Weiss M.S. Global indicators of X-ray data quality // J. Appl. Crystallogr. 2001. Vol. 34, № 2. P. 130−135.
- Dittrich B., Hiibschle C.B., Holstein J.J., Fabbiani F.P.A. Towards extracting the charge density from normal-resolution data // J Appl Crystallogr. 2009. Vol. 42, № 6. P. 1110−1121.
- Watkin D. Structure refinement: some background theory and practical strategics // J. Appl. Crystallogr. 2008. Vol. 41, № 3. P. 491−522.
- Muller P. Practical suggestions for better crystal structures // Crystallography Revs. 2009. Vol. 15, № 1. P. 57−83.
- Naray-Szabo G., Ferenczy G.G. Molecular Electrostatics // Chem. Rev. 1995. Vol. 95, № 4. P. 829−847.
- Mehrotra R.C., Singh A. Organometallic Chemistry: (A Unified Approach). Wiley-Interscience, 1991.
- Luo R. Comprehensive handbook of chemical bond energies. CRC Press, Taylor and Francis Group LLC, 2007.
- Shipman L.L., Burgess A.W., Scheraga H.A. Lattice energies and heats of sublimation at O.deg.K for n-pentane, //-hexane, „-octane, and ammonia // J. Phys. Chem. 1976. Vol. 80, № 1. P. 52−54.
- Boyd R.H. The heat of combustion and strain energy of 2,2-paracyclophane // Tetrahedron. 1966. Vol. 22, № 1. P. 119−122.
- Rodgers D.L., Westrum Jr E.F., Andrews J.T.S. The enthalpies of combustion and formation of 2.2.-paracyclophane and triptycene // J. Chem. Thermodynamics. 1973. Vol. 5. P. 733−739.
- Allen F.H., Kennard O., Watson D.G., Brammer L., Orpen A.G., Taylor R. Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds // J. Chem. Soc., Perkin Trans. 2. 1987. № 12. P. S1-S19.
- Rowland R.S., Taylor R. Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii//J. Phys. Chem. 1996. Vol. 100, № 18. P. 7384−7391.
- Воронков М.Г., Милешкевич В. П., Южелевский Ю. А. Силоксановая связь. Наука. Новосибирск: Наука, 1976. 413 с.
- Takano Т., Kasai N., Kakudo М. The crystal structure of bis (tetramethyldisilanilenedioxide) ((CH3)4Si20))2 // Bull. Chem. Soc. Jpn. 1963. Vol. 36. P. 585.
- Berthier G., Cadioli В., Gallinella E. Tetrahydrofuran analogues with silicon and sulphur atoms // Theor. Chim. Acta. 2000. Vol. 104, № 3. P. 223−225.
- Семенов B.B., Ладилина Е. Ю., Курский Ю. А., Хоршев С. Я., Макаренко Н. П., Домрачев Г. А., Захаров Л. Н., Фукин Г. К., Стручков Ю.Т. 1,2
- Диметил-1,2-дифенилдисилан-1,2-диол и его К, Na, и Fe (II) производные. Молекулярная структура транс-изомера 2,3,5,6-тетраметил-2,3,5,6-тетрафенил-1,4-диокса-2,3,5,6-тетрасилациклогексана. // Изв. АН. Сер. Хим. 1996. № 10. Р. 2550−2556.
- Drager М., Haberle К. Uber polygermane: XIII. Pergerma-analoga von dioxan Ph8Ge4X2 und ethylenacetal Ph6Ge3X2 (X=0, S, Se) // J. Organomet. Chem. 1985. Vol. 280, № 2. P. 183−196.
- Shaik S.S., Pross A. SN2 reactivity of CH3X derivatives. A valence bond approach //J. Am. Chem. Soc. 1982. Vol. 104, № 10. P. 2708−2719.
- Structure correlation / ed. Biirgi H.-B., Dunitz J.D. John Wiley and Sons, 1994. 921 p.
- Holmes R.R. Structure of cyclic pentacoordinated molecules of main group elements // Acc. Chem. Res. 1979. Vol. 12, № 7. P. 257−265.
- Hajdasz D.J., Ho Y., Squires R.R. Gas-Phase Chemistry of Pentacoordinate Silicon Hydride Ions // J. Am. Chem. Soc. 1994. Vol. 116, № 23. P. 1 075 110 760.
- Bassindale A.R., Borbaruah M., Glynn S.J., Parker D.J., Taylor P.G. Modelling nucleophilic substitution at silicon in solution, using hypervalent silicon compounds based on 2-pyridones // J. Chem. Soc., Perkin Trans. 2. 1999. № 10. P. 2099−2109.
- Hajdasz D.J., Squires R.R. Hypervalent silicon hydrides: SiH5- // J. Am. Chem. Soc. 1986. Vol. 108, № 11. P. 3139−3140.
- Pagliai M., Raugei S., Cardini G., Schettino V. Car-Parrinello molecular dynamics on the Sn2 reaction CI- + CH3Br in water // J. Mol. Struct.: TFIEOCPIEM. 2003. Vol. 630, № 1−3. P. 141−149.
- Pagliai M., Raugei S., Cardini G., Schettino V. Density functional study of the SN2 reaction CI“ + C1CH2X (X = H, CN) // Phys. Chem. Chem. Phys. 2001. Vol. 3, № 13. P. 2559−2566.
- Taketsugu Т., Yanai Т., Hirao K., Gordon M.S. Dynamic reaction path study of SiH4 + F -» SiH4F" and the Berry pseudorotation with valley-ridge inflection // J. Mol. Struct.: THEOCHEM. 1998. Vol. 451, № 1−2. P. 163 177.
- Sidorkin V.F., Vladimirov V.V., Voronkov M.G., Pestunovich V.A. Modelling of the pathway of SN2 intramolecular substitution at the silicon (IV) atom // J. Mol. Struct.: THEOCHEM. 1991. Vol. 228. P. 1−9.
- Блатов В.А., Сережкин В. Н. Стереоатомная модель структуры неорганических и координационных соединений // Ж. Неорг. Хим. 2000. Vol.45. Р. 105−222.
- Blatova О.А., Blatov V.A., Serezhkin V.N. Study of rare-earth Tc-complexes by means of Voronoi-Dirichlet polyhedra // Acta Crystallogr. 2001. Vol. B57, № 3. P. 261−270.
- Blatov V.A. Multipurpose crystallochemical analysis with the program package TOPOS // IUCr CompComm Newsletter. 2006. № 11. P. 4−38.
- O’Keeffe M. A proposed rigorous definition of coordination number // Acta Crystallogr. 1979. Vol. A35, № 5. P. 772−775.
- Blatov V.A. Voronoi-dirichlet polyhedra in crystal chemistry: theory and applications // Crystallography Revs. 2004. Vol. 10, № 4. P. 249.
- Шевченко А.П., Сережкин В. Н. Стереоатомная модель и структура кристаллов насыщенных углеводородов // Ж. Физ. Хим. 2004. Т. 78, № 10. С. 1817−1825.
- Сережкин В.Н., Буслаев Ю. А. Стереоэффект неподеленной электронной пары во фторидах сурьмы // Ж. Неорг. Хим. 1997. Т. 42, № 7. С. 11 801 187.
- Вельский В.К., Яковлев И. П., Финогенов Ю. С., Рейхфельд В. О. // Кристаллография. Vol. 29. Р. 160−165.
- Mitzi D.B. Synthesis, Crystal Structure, and Optical and Thermal Properties of (C4H9NH3)2Ml4 (M = Ge, Sn, Pb) // Chem. Mater. 1996. T. 8, № 3. C. 791−800.
- Блатов В.А., Полькин В. А., Сережкин В. Н. Полиморфизм простых веществ и принцип равномерности // Кристаллография. 1994. Т. 39, № 3. С.457−463.
- Voronkov M.G., Gubanova L.I. Penta- and hexacoordinate silicon compounds containing Si—F bonds. // Main Group Metal. Chem. 1987. Vol. 10, № 4. P. 209−286.
- Casellas H., Pevec A., Kozlevcar В., Gamez P., Reedijk J. Bis (2,2'-dipyridylamine)dimethanolcopper (II) hexafluorosilicate // Acta Crystallogr. 2005. Vol. E61, № 6. P. ml 120-ml 122.
- Casellas II., Pevec A., Kozlevcar В., Gamez P., Reedijk J. An unprecedented -bridged supramolecular polymer consisting of bis-p-F- bridged dinuclear Cu (II) dications // Polyhedron. 2005. Vol. 24, № 12. P. 1549−1554.
- Gelmboldt V.O., Ganin E.V., Domasevitch K.V. Hydrogen-bonded frameworks of bis (2-carboxypyridinium) hexafluorosilicate and bis (2-carboxyquinolinium) hexafluorosilicate dihydrate // Acta Crystallogr. 2007. Vol. C63, № 9. P. o530-o534.
- Szafran M., Dega-Szafran Z., Addlagatta A., Jaskolski M. Crystal structure and vibrational spectrum of N-methylpiperidine betaine hexafluorosilicate // J. Mol. Struct. 2001. Vol. 598, № 2−3. P. 267−276.
- Губин A.M., Буранбаев M.3., Нурахметов Н. И., Суюдинкова Ф. О., Ташснов А. Кристаллическая и молекулярная структура соединения 2:1 карбамида и гексафторкремниевой кислоты // Кристаллография. 1988. Т. 33, № 2. С. 509−510.
- Sun S., Carpenter G.B., Sweigart D.A. r|6-Hydroquinone and catechol complexes of manganese tricarbonyl. Molecular structure of (r|6-hydroquinone) Mn (CO)3.2SiF6 // J. Organomet. Chem. 1996. Vol. 512, № 12. P. 257−259.
- Dilman A.D., Levin V.V., Korlyukov A.A., Belyakov P.A., Struchkova M.I., Antipin M. Yu., Tartakovsky V.A. Complexation of tris (pentafluorophenyl)silanes with neutral Lewis bases // J. Organomet. Chem. 2008. Vol. 693, № 6. P. 1005−1019.
- Кулишов В.И., Бокий Н. Г., Стручков Ю. Т., Нефедов О. М., Колесников С. П., Перльмуттер Б. Л. Кристаллическая структура комплекса двухлористого германия с 1,4-диоксаиом. // Ж. Структ. Хим. 1970. Т. Л 1.С. 71−74.
- Гар Т.К., Викторов Н. А., Гуркова С. Н., Гусев А. И., Алексеев Н. В. Кристаллическая и молекулярная структура комплекса двубромистого германия с 1,4-диоксаном // Ж. Структ. Хим. 1987. Т. 28, № 1. С. 143— 145.
- Hargittai М. Molecular Structure of Metal Halides // Chem. Rev. 2000. Vol. 100, № 6. P. 2233−2302.
- Гурьянова E.H., Гольдштейн И. П., Ромм И. П. Донорно-акцепторная связь. Москва: Химия, 1973. 400 с.
- Mizuhata Y., Sasamori Т., Tokitoh N. Stable Heavier Carbene Analogues // Chem. Rev. 2009. Vol. 109, № 8. P. 3479−3511.
- Gielen M., Tiekink E.R. Metallotherapeutic drugs and metal-based diagnostic agents: the use of metals in medicine. Hoboken N.J.: Wiley, 2005. 638 p.
- Desiraju G.R. The C-H- 0 hydrogen bond in crystals: what is it? // Acc. Chem. Res. 1991. Vol. 24, № 10. P. 290−296.
- Desiraju G.R. Hydrogen Bridges in Crystal Engineering: Interactions without Borders // Acc. Chem. Res. 2002. Vol. 35, № 7. P. 565−573.
- Gavezzotti A., Filippini G. Geometry of the Intermolecular X-H--Y (X, Y = N, O) Plydrogen Bond and the Calibration of Empirical Hydrogen-Bond Potentials // J. Phys. Chem. A. 1994. Vol. 98, № 18. P. 4831837.
- Gavezzotti A. Are Crystal Structures Predictable? // Acc. Chem. Res. 1994. Vol. 27, № 10. P. 309−314.
- Lukevics E., Beyakov S., Ignatovich L., Shilina N. Molecular structure of thienylsiloxygermatranes // Bui Chem Soc Fr. 1995. Vol. 132, № 5−6. P. 545−550.
- Shen Q., Hilderbrandt R. The structure of methyl silatrane (l-methyl-2,8,9-trioxa-5-aza-l-silabicyclo (3.3.3)undecane) as determined by gas phase electron diffraction // J. Mol. Struct. 1980. Vol. 64. P. 257−262.
- Forgacs G., Kolonits M., Hargittai I. The gas-phase molecular structure of 1-fluorosilatrane from electron diffraction // Struct. Chem. 1990. Vol. 1, № 2. P. 245−250.
- Parkanyi L., Hencsei P., Bihatsi L., Miiller T. The molecular structure of 1-fluorosilatrane // J. Organomet. Chem. 1984. Vol. 269, № 1. P. 1−9.
- Schmid D. Zur Polymorphic des Methylsilatrans // Z. Anorg. Allg. Chem. 1976. Vol.425, № l.P. 17−30.
- Lee H.S., Bae C., Do Y., Lee Y.S. Structures and N —" Si bond characters of 1-fluorosilatrane and the silatranyl cation // Bull. Kor. Chem. Soc. 2002. Vol. 23, № 2. P. 215−220.
- Tornroos K.W. Octahydridosilasesquioxane determined by neutron diffraction//Acta Crystallogr. 1994. Vol. C50, № 11. P. 1646−1648.
- Воронков М.Г., Ключников B.A., Корчагина A.H., Данилова Т. Ф., Швец Г. Н., Барышок В. П., Дьяков В. М. Термохимическая оценка энергии напряжения и связи Si<�—N в силатранах // Изв. АН. Сер. Хим. Т. 9. С. 1976−1981.
- Voronkov M.G., Sorokin M.S., Klyuchnikov V.A., Shvetz G.N., Pepekin V.I. Thermochemistry of organosilicon compounds: III. (Organylthioalkyl)trialkoxysilanes and l-(organylthioalkyl)silatranes // J. Organomet. Chem. 1989. Vol. 359, № 3. P. 301−313.
- Voronkov M.G., Klyuchnikov V.A., Marenkova L.I. Thermochemistry of organosilicon compounds VII. Permethylcyclosilazanes and 1,1,3,3-tetramethyldisilazane // J. Organomet. Chem. 1996. Vol. 510, № 1−2. P. 263 265.
- Abramov Yu. A. On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution // Acta Crystallogr. 1997. Vol. A53, № 3. P. 264−272.
- Walsh R. Bond dissociation energy values in silicon-containing compounds and some of their implications // Acc. Chem. Res. 2011. Vol. 14, № 8. P. 246−252.
- Миронов В.Ф., Гар Т.К., Хромова Н. Ю., Фрид О. Д. Синтез Ge-0 содержащих соединений на основе двуокиси германия. Гидроксигерматраны II Ж. Общ. Хим. 1986. Т. 56. С. 638−641.
- Четверикова В.А., Коган В. А., Зелчан Г. И., Осипов О. А., Воронков М. Г. Комплексы силатранов с кислотами Лыоиса // Ж. Общ. Хим. 1986. Vol. 40, № 6. Р. 1282−1285.
- Четверикова В.А., Грищенко А. С., Коган В. А., Колодяжный Ю. В., Осипов О. А., Зелчан Г. И., Воронков М. Г. Исследования межмолекулярной водородной связи связи в силатранах методом диэлектрических потерь // Ж. Общ. Хим. 1970. Т. 40, № 6. С. 1285−1288.
- Zhao Y., Truhlar D.G. Assessment of Model Chemistries for Noncovalent Interactions // J. Chem. Theory Comput. 2006. Vol. 2, № 4. P. 1009−1018.
- Воронков М.Г., Дьяков B.M. Силатраны. Наука, 1978. 204 с.
- Воронков М.Г., Барышок В. П. Противоопухолевая активность силатранов // Хим.-фармац. ж. 2004. Т. 38, № 1. С. 5−10.
- Black С.А., Ucci J.W., Vorpagel J.S., Mauck M.C., Fenlon E.E. Stereoselective and improved syntheses and anticancer testing of З'-О-silatranylthymidines // Bioorg. Med. Chem. Lett. 2002. Vol. 12, № 24. P. 3521−3523.
- Тандура C.H., Пестунович B.A., Воронков М. Г., Зелчан Г. И., Барышок В. П., Лукина Ю. А. Стереоизомерия С-замещенных металлоатранов // Доклады АН. 1977. Т. 235, № 2. С. 406−409.
- Овчинников Ю.Э., Шкловер В. Е., Стручков Ю. Т., Копылов В. М., Ковязина Т. Г., Воронков М. Г. Кристаллические структуры кремнийорганических соединений. XXXIX. N-l-(l-силатрапил)этил.пирролидон // Ж. Структ. Хим. 1986. Т. 27, № 2. С. 133−137.
- Воронков М.Г., Корлюков А. А., Зельбст Э. А., Катаев А. А., Трофимова О. М., Болгова Ю. И., Антипин М. Ю. Молекулярная структура N-(1-силатранилметил)сукцинимида И -глутаримида // Доклады АН. 2008. Т. 420, № 3. С. 341−343.
- Nasim M., Livantsova L.I., Krut’ko D.P., Zaitseva G.S., Lorbeth J., Otto M. Synthesis of 2-silatranyl-and 2-(3,7,10-trimethyl)silatranylacetaldehydes // J. Organomet. Chem. 1991. Vol. 402, № 3. P. 313−318.
- Чураков A.B., Кузьмина Л. Г., Карлов C.C., Шутов П. Л., Зайцева Г. С. Рентгенодифракционное исследование l-9-(GeMe3, SnMe3)-9-флуоренил).-3,7,10-триметилгерматранов // Коорд. хим. 1999. Т. 25, № 12. С. 930−937.
- Seiina A.A., Karlov S.S., Gauchenova E.V., Churakov A.V., Kuz’mina L.G., Howard J.A.K., Lorberth J., Zaitseva G.S. Bromination of silatranyl-, germatranyl-, silyl-, and germyl-phenylacetylenes // Heteroat. Chem. 2004. Vol. 15, № 1. P. 43−56.
- Seiina A.A., Zhachkina A.E., Karlov S.S., Churakov A.V., Zaitseva G.S. Iodochlorination of silyl- and germylphenylacetylenes // Pleteroat. Chem. 2004. Vol. 15, № 2. P. 169−174.
- Шкловер B.E., Овчинников Ю. Э., Стручков Ю. Т., Копылов В. М., Кузьмина Л. Г., Ковязина Т. Г., Воронков М. Г. Кристаллическая структура 1−1-(2-оксапергидроазепино)этил.силатрана // Доклады АН. 1985. Т. 284, № 1.С. 131−135.
- Carre F., Cerveau G., Chuit С., Corriu R.J.P., Nayyar N.K., Reye C. Hexacoordination at silicon: the case of silatranes // Organometallics. 1990. Vol. 9, № 7. P. 1989−1991.
- Garant R.J., Daniels L.M., Das S.K., Janakiraman M.N., Jacobson R.A., Verkade J.G. Lewis basicity of silatranes and the molecular structures of EtOSi (OCH2CH2)3N, Me20+Si (0CH2CH2)3N, and
- CF3C02H- • ¦ EtOSi (OCH2CH2)3N // J. Am. Chem. Soc. 1991. Vol. 113, № 15. P. 5728−5735.
- Hencsei P., Parkanyi L. The molecular structure of silatranes // Rev. Silicon, Germanium, Tin and Lead Сотр. 1985. Vol. 8. P. 191−218.
- Pearson R.G. Hard and Soft Acids and Bases // J. Am. Chem. Soc. 2011. Vol. 85, № 22. P. 3533−3539.
- A.H. Егорочкин, М. Г. Воронков. Электронное строение органических соединений кремния, германия и олова. Новосибирск: СО РАН, 2000. 614 с.
- IUPAC Compendium of Chemical Terminology. 2.1.0 ed. / ed. Nic M., Jirat J., Kosata В., Jenkins A., McNaught A. Research Triagle Park, NC: IUPAC, 2009.
- Ignatyev I.S., Sundius T.R., Vrazhnov D.V., Kochina T.A., Voronkov M.G. Bonding in germatranyl cation and germatranes // J. Organomet. Chem. 2007. Vol. 692, № 26. P. 5697−5700.
- Gillespie R.J., Johnson S.A. Study of Bond Angles and Bond Lengths in Disiloxane and Related Molecules in Terms of the Topology of the Electron Density and Its Laplacian // Inorg. Chem. 2012. Vol. 36, № 14. P. 30 313 039.
- Gibbs G.V., Boisen M.B., Hill F.C., Tamada O., Downs R.T. SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions // Phys. Chem. Miner. 1998. Vol. 25, № 8. P. 574−584.
- Hill F.C., Gibbs G.V., Boisen Jr. M.B. Critical point properties of electron density distributions for oxide molecules containing first and second row cations // Phys. Chem. Miner. 1997. Vol. 24, № 8. P. 582−596.
- Negrebetsky V.V., Negrebetsky V.V., Shipov A.G., Kramorova E.P., Baukov Yu.I. Intermolecular and intramolecular coordination interactions in solutions of N-(dimethylchlorosilylmethyl) acetamides // J. Organomet. Chem. 1995. Vol. 496, № l.P. 103−107.
- Бацанов C.C. Структурная химия. Факты и зависимости. Москва: Диалог-МГУ, 2000. 292 с.
- Chuit С., Corriu R.J.P., Reye С., Young J.C. Reactivity of penta- and hexacoordinate silicon compounds and their role as reaction intermediates // Chem. Rev. 1993. Vol. 93, № 4. P. 1371−1448.
- Windus T.L., Gordon M.S., Davis L.P., Burggraf L.W. Theoretical Study of Pseudorotation of Pentacoordinated Silicon Anions: SiH5. nXn (X = F, CI) // J. Am. Chem. Soc. 2012. Vol. 116, № 8. P. 3568−3579.
- Ugi I., Marquarding D., Klusacek H., Gillespie P., Ramirez F. Berry pseudorotation and turnstile rotation // Acc. Chem. Res. 2012. Vol. 4, № 8. P. 288−296.
- Berry R.S. Correlation of Rates of Intramolecular Tunneling Processes, with Application to Some Group V Compounds // J. Chem. Phys. 1960. Vol. 32, № 3. P. 933.
- Gruener S.V., Airapetyan D.V., Korlyukov A.A., Shipov A.G., Baukov Yu.I., Petrosyan V.S. Interaction of ethyltrichlorostannane with N, N-dimethylamides of O- trimethylsilyl-a-hydroxyacids // Appl. Organometal. Chem. 2010. Vol. 24, № 12. P. 888−896.
- Лысенко K.A., Антипин М. Ю. Рентгенодифракционное и квантовохимическое исследование водородной связи в З-ацетил-4-гидроксикумарине, // Изв. API. Сер. Хим. 2001. № 3. С. 400−413.
- Baukov Yu. I., Tandura S.N. Hypervalent compounds of organic germanium, tin and lead // The Chemistry of Organic Germanium, Tin and Lead Compounds. London: Wiley, 2002. Vol. 2. P. 963−1239.
- Kost D., Kalikhman I. Hypervalent Silicon Compounds // The Chemistry of Functional Groups / ed. Rappoport Z., Apeloig Y. Chichester, UK: John Wiley & Sons, Ltd, 1998. Vol. 2. P. 1339−1445.
- Breliere C., Corriu R.J.P., Royo G., Wong Chi Man W.W.C., Zwecker J. Unexpected reactivity of bifunctional hexacoordinated silicon species // Organometallics. 1990. Vol. 9, № 10. P. 2633−2635.
- Bondi A. van der Waals Volumes and Radii // J. Phys. Chem. 1964. Vol. 68, № 3. P. 441−451.
- Pfrommer B., Tacke R. A Zwitterionic Pentacoordinate Silicon Compound with anSi02N2C Framework // Eur. J. Inorg. Chem. 1998. Vol. 1998, № 3. P. 415−418.
- Tacke R., Burschka C., Willeke M., Willeke R. Neutral Mononuclear and Binuclear I-Iexacoordinate Silicon Complexes withSiOsC Skeletons // Eur. J. Inorg. Chem. 2001. Vol. 2001, № 7. P. 1671−1674.
- Tacke R., Pulm M., Wagner B. Zwitterionic Pentacoordinate Silicon Compounds // Adv. Organomet. Chem. Elsevier, 1999. Vol. 44. P. 221−273.
- Girshberg O., Kalikhman I., Stalke D., Walfort B., Kost D. Diastereomeric hexacoordinate silicon complexes: preparation, structure and epimerization // J. Mol. Struct. 2003. Vol. 661−662. P. 259−264.
- Carre F., Cerveau G., Chuit C., Corriu R.J.P., Reye C. A Compound Containing Hexacoordinated Silicon? a Model for Nucleophilic Attack on Anionic, Pentacoordinated Silicon Species? // Angew. Chem. Int. Ed. 1989. Vol. 28, № 4. P. 489−491.
- Lo K.M., Kumar Das V.G., Ng S.W. Hydroxotriphenyltin 2,6-bis (lH-benzimidazol-2-yl)pyridine hydrate // Acta Crystallogr. 1999. Vol. C55, № 8. P. 1234−1236.
- Blessing R.H. An empirical correction for absorption anisotropy // Acta Crystallogr. 1995. Vol. A51, № 1. P. 33−38.
- Blessing R.H. Outlier Treatment in Data Merging // J. Appl. Crystallogr. 1997. Vol. 30, № 4. P. 421−426.
- Sheldrick G.M. A short history of SHELX // Acta Crystallogr. 2008. Vol. A64, № l.P. 112−122.
- Dolomanov O.V., Bourhis L.J., Gildea R.J., Howard J.A.K., Puschmann H. OLEX2: a complete structure solution, refinement and analysis program // J. Appl. Crystallogr. 2009. Vol. 42, № 2. P. 339−341.
- Spek A.L. Single-crystal structure validation with the program PLATON // J. Appl. Crystallogr. 2003. Vol. 36, № 1. P. 7−13.
- Stash A., Tsirelson V. WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density // J. Appl. Crystallogr. 2002. Vol. 35, № 3. P. 371−373.
- Лайков Д.Н., Устынюк Ю. А. Система квантово-химических программ «ПРИРОДА-04». Новые возможности исследования молекулярных систем с применением параллельных вычислений // Изв. АН. Сер. Хим. 2005. № 3. С. 804−810.
- Granovsky А.А. PC GAMESS/Firefly QC package, http://classic.chem.msu.su/gran/gamess/index.html.