Моделирование процессов перестройки структуры комплексов переходных металлов в конденсированных средах
Диссертация
Параметризация метода ЭГ/КП распространена на комплексы катионов трехвалентных металлов, что позволяет рассчитывать спектры их ^-^-возбуждений и связь последних с другими характеристиками электронной структуры и с пространственным строением. Метод ЭГ/КП переформулирован в терминах взаимодействия локализованных молекулярных орбиталей лигандов с d-орбиталями иона металла в рамках локального метода… Читать ещё >
Список литературы
- Tchougreeff A. L., Darkhovskii M. В. Lattice relaxation and order in low-spin to high-spin transition. J J 1.t. J. Quant Chem. — 1996. — v. 57.- No 5. p. 903−912.
- Дарховский М. В., Чугреев А. Л. Интерпретация и расчет параметров модели углового перекрывания с помощью метода локального эффективного кристаллического поля. // Журн. Физ. Хим. 2000.- т. 74. № 3. — с. 360−367.
- Sinitsky A., Darkhovskii М., Tchougr? eff A., Misurkin I. Effective crystal field for trivalent first transition row ions. // Int. J. Quant. Chem. 2002. — v. 88. — No 2. — p. 370−379.
- Darkhovskii M. В., Pletnev I. V., Tchougreeff A. L. Low-and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics. //J. Сотр. Chem. 2003. — v. 24. — No 14.- p. 1703−1719.
- Darkhovskii M. В., Tchougreeff A. L. Local effective crystal field combined with molecular mechanics, improved QM/MM junction andapplication to Fe (II) and Co (II) complexes. // J. Phys. Chem. A. 2004.- v. 108. No 30. — p. 6351−6364.
- Konig E., Ritter G., Kulshreshtha S. K. The nature of spin-state transitions in solid complexes of iron (II) and the interpretation of some associated phenomena. // Chem. Rev. 1985. — v. 85. — No 1. — p. 219 234.
- Буркерт У., Эллинджер H. Молекулярная механика. М.: Мир, 1986. — 338 с.
- Дашевский В. Г. Конформационный анализ органических молекул.- М.: Химия, 1982. 366 с.
- Tchougreeff A. L., Tokmachev А. М. Physical principles of constructing hybrid QM/MM procedures. // Advanced Topics in Theoretical Chemical Physics / Ed. by J. Maruani, R. Lefebvre, E. Brandas. -Dordrecht: Kluwer, 2003.
- Hay B. Methods for molecular mechanics modelling of coordination compounds. // Coord. Chem. Rev. 1993. — v. 126. — p. 177−236.
- Comba P., Hambley T. Molecular modeling of inorganic compounds. -VCH, 1995. 288 p.
- Palmo K., Pietila L.-O., Krimm S. Construction of molecular mechanics energy functions by mathematical transformation of ab initio force-fields and structures. // J. Сотр. Chem. 1991. — v. 12. — No 2. — p. 385−390.
- Brooks B. R., Bruccoleri R. E., Olafson B. D., States D. J., Swaminathan S., Karplus M. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. // J. Сотр. Chem. 1983. — v. 4. — No 1. — p. 187−217.
- Halgren T. A. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. // J. Сотр. Chem.- 1996. v. 17. — No 3. — p. 490−516.
- Jorgensen W. L., Maxwell D. S., Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. //J. Am. Chem. Soc. 1996. — v. 117.- No 45. p. 11 225−11 236.
- Rappe A. K., Casewit C. J., Colwell K. S., Goddard W. A., Skiff W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. // J. Am. Chem. Soc. 1992. — v. 114. — No 25. — p. 10 024−10 053.
- Rappe A. K., Colwell K. S., Casewit C. J. Application of Universal Force Field to metal complexes. // Inorg.Chem. 1993. — v. 32. — No 12. -p. 3438−3450.
- Hay B. P., Yang L., Lii J.-H., Allinger N. L. An extended MM3(96) force field for complexes of the group 1A and 2A cations with ligands bearingconjugated ether donor groups. // J. Mol. Struct. (THEOCHEM). -1998. v. 428. — No 1. — p. 203−219.
- Norrby P.-O., Brandt P. Deriving force field parameters for coordination complexes. // Coord. Chem. Rev. 2001. — v. 212. — p. 79−109.
- Hancock R. D. Metal-donor atom selectivity. // Prog. Inorg. Chem. -1989. v. 37. — p. 187−205.
- Киперт Д. Неорганическая стереохимия. М.:Мир, 1985. — 378 с.
- Плетнев И. В., Мельников В. JI. Применение метода молекулярной механики к координационным соединениям: силовое поле на основе модели Гиллеспи-Киперта. // Коорд. Хим. 1997. — т. 23. — с. 205−212.
- Razumov М. G., Melnikov V. L., Pletnev I. V. Molecular mechanics calculations of beta-diketonate, aqua, and aqua-beta-diketonate complexes of lanthanide ions using Gillespie-Kepert model. //J. Сотр. Chem. 2001. — v. 22. — No 1. — p. 38−50.
- Мельников В. JI., Плетнев И. В. Исследование амино- и пиридилсо-держащих комплексов цинка(П) и кадмия (Н) методом молекулярной механики: силовое поле на основе модели гиллеспи-киперта. // Изв. Акад. Наук. Сер. Хим. 1997. — № 7. — с. 1278−1283.
- Sabolovic J. Simulation of copper (II) coordination polyhedron distortion an improvement of the molecular mechanics model-based on coulombic interactions. // Polyhedron. — 1993. — v. 12. — No 7. -p. 1107−1113.
- Sabolovic J., Rasmussen K. In Vacuo and in crystal molecular-mechanical modeling of copper (I I) complexes with amino acids. / / Inorg. Chem. 1995. — v. 34. — No 6. — p. 1221−1232.
- Comba P. Strains and stresses in coordination compounds. // Coord. Chem. Rev. 1999. — v. 182. — p. 343−371.
- Deeth R. J. The ligand field molecular mechanics model and the stereoelectronic effects of d and s electrons. // Coord. Chem. Rev. -2001. v. 212. — p. 11−34.
- Zimmer M. Molecular mechanics, data and conformational analysis of first-row transition metal complexes in the Cambridge Structural Database. // Coord. Chem. Rev. 2003. — v. 212. — p. 133−163.
- Gajewski J. J., Gilbert К. E., Kreek T. W. General molecular mechanics approach to transition metal complexes. //J. Сотр. Chem. 1998. -v. 19. — No 10. — p. 1167−1178.
- Giitlich P., Jung J., Goodwin H. Spin crossover in iron (II)-complexes. // Molecular Magnetism: From Molecular Assemblies to the Devices / Ed. by E. Coronado, P. Delfts, D. Gatteshi, J. Miller. Dordrecht: Kluwer, 1996.
- Берсукер И. Б. Эффект Яна-Теллера и вибронные взаимодействия в современной химии. М.: Наука, 1987. — 342 с.
- Millot С., Dehez R. Modeling of the isotopic exchange reaction of lithium ion complexed by crown-ethers in vacuum and in ethanol. // J. Сотр. Meth. Sci. Eng. 2002. — v. 2. — No 3s-4s. — p. 451−456.
- Rogalewicz F., Ohanessian G., Gresh N. Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: Ab initio and SIBFA molecular mechanics calculations. // J. Сотр. Chem. 2000. — v. 21. -No 11. — p. 963−973.
- Soudackov A. V., Tchougreeff A. L., Misurkin I. A. Electronic structure and optical spectra of the transition metal complexes by the effective hamiltonian method. // Theor. Chim. Acta. 1992. — v. 83. — No 3. -p. 389−416.
- Root D. M., Landis C. R., Cleveland T. Valence bond concepts applied to the molecular mechanics description of molecular shapes. 1. Application to nonhypervalent molecules of the p-block. // J. Am. Chem. Soc. 1993. — v. 115. — No 10. — p. 4201−4209.
- Cleveland Т., Landis C. R. Valence bond concepts applied to the molecular mechanics description of molecular shapes .2. applications to hypervalent molecules of the p-block. // J. Am. Chem. Soc. 1996. — v. 118. — No 25. — p. 6020−6030.
- Firman Т., Landis C. Valence bond concepts applied to the molecular mechanics description of molecular shapes. 4. Transition metals with 7Г-bonds. // J. Am. Chem. Soc. 2001. — v. 123. — No 47. — p. 11 728−11 742.
- Jonas V., Boehme C., Frenking G. Bent’s rule and the structure of transition metal compounds. // Inorg. Chem. 1996. — v. 35. — No 8. -p. 2097−2099.
- Bernhardt R V., Comba P. Prediction and interpretation of electronic spectra of transition metal complexes via the combination of molecular mechanics and angular overlap model calculations. // Inorg. Chem. -1993. v. 32. — No 11. — p. 2798−2803.
- Burton V., Deeth R., Kemp C., Gilbert P. Molecular mechanics for coordination complexes: the impact of adding d-electron stabilization energies. // J. Am. Chem. Soc. 1995. — No 32. — p. 8407−8415.
- Deeth R., Paget V. Molecular mechanics calculations on imine and mixed-ligand systems of Co111, Ni7/ and Cu7/. //J. Chem. Soc. Dalton Trans. 1997. — No 4. — p. 537−542.
- Deeth R., Foulis D. L., Williams-Hubbard B. J. Molecular mechanics for multiple spin states of transition metal complexes. //J. Chem. Soc. Dalton Trans. 2003. — No 16. — p. 3949−3957.
- Gerloch M., Wooley R. G. The functional group in ligand-field studies: the empirical and theoretical status of the angular overlap model. // Struct. Bond. 1983. — v. 38. — p. 371−412.
- Deeth R. J. Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes. // Faraday Discuss.- 2003. v. 124. — No 3. — p. 379−391.
- Piquemal J.-P., Williams-Hubbard В., Fey N., Deeth R. J., Gresh N., Giessner-Prettre C. Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. //J. Сотр. Chem. 2004.- v. 24. No 16. — p. 1963−1970.
- Stevens W. J., Fink W. H. Frozen fragment reduced variational space analysis of hydrogen bonding interactions, application to the water dimer. // Chem. Phys. Lett. 1987. — v. 139. — No 1. — p. 15−22.
- Tchougreeff A. L. Deductive molecular mechanics as applied to develop QM/MM picture of dative and coordination bonds. //J. Mol. Struct. (THEOCHEM). 2003. — v. 632. — No 1. — p. 91−109.
- Deng L., Margl P., Ziegler T. Mechanistic aspects of ethylene polymerization by iron (II)-bisimine pyridine catalysts: A combined density functional theory and molecular mechanics study. //J. Am. Chem. Soc. 1999. — v. 121. — No 27. — p. 6479−6487.
- Deeth R. J. Computational bioinorganic chemistry. // Principles and Applications of Density Functional Theory in Inorganic Chemistry II / Ed. by N. Kaltsoyannis, J. McGrady. Springer-Verlag, 2004.
- Maseras F. The IMOMM method opens the way for the accurate calculation of «real» transiton metal complexes. // Chem. Commun.- 2000. No 7. — p. 1821−1827.
- Comba P., Lledos A., Maseras F., Remenyi R. Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin. // Inorg. Chem. Acta. -2001. v. 324. — No 1. — p. 21−26.
- McWeeny R. Methods of Molecular Quantum Mechanics. Second edition. — London: Academic Press, 1992.
- Ziesche P. Cumulant 2-matrix of the high-density electron gas and the density-matrix functional theory. // Int. J. Quant. Chem. 2002. — v. 90.- No 1. p. 342−354.
- Местечкин M. M. Метод матрицы плотности в теории молекул. -Киев: Наукова Думка, 1977. 228 с.
- Roos В. О. The complete active space self-consistent field method and its application in electronic structure calculations. // Ab Initio Methods in Quantum Chemistry. Part II / Ed. by K. P. Lawley. Chichester: John Wiley, 1987.
- Purvis G. D., Bartlett R. J. A full coupled-cluster singles and doubles model: The inclusion of disconnected triples. // J. Chem. Phys. 1982.- v. 76. No 7. — p. 1910−1918.
- Siegbahn P. E. M. Quantum chemical studies of redox-active enzymes. // Faraday Discuss. 2003. — v. 124. — No 1. — p. 289−296.
- Pierloot K., Praet E. V., Vanquickenborne L. G., Roos В. O. Systematic ab initio study of the ligand field spectra of hexacyanometalate complexes. // J. Phys. Chem. 1993. — v. 97. — No 25. — p. 1 222 012 228.
- Pierloot K. The CASPT2 method in inorganic electronic spectroscopy: From ionic transition metal to covalent actinide complexes. // Molecular Physics. 2003. — v. 101. — No 5. — p. 2083−2095.
- Landry-Hum J., Bussiere G., Daniel C., Reber C. Triplet electronic states in d2 and d8 complexes probed by absorption spectroscopy: A CASSCF/CASPT2 analysis of V (H20)6.3+ and [Ni (H20)6]2+. // Inorg. Chem. 2001. — v. 40. — No 17. — p. 2595−2601.
- Krauss M. Ab initio structures of metalloenzyme active sites: application to metalloglutathione transferase. // Int. J. Quant. Chem. 2002. -v. 76. — No 2. — p. 331−340.
- Solomonik V. G., Boggs J. E., Stanton J. F. Jahn-Teller effect in VF3. // J. Phys. Chem. A. 1999. — v. 103. — No 3. — p. 838−840.
- Rulisek L., Havlas Z. Ab Initio calculations of CoY6nXn.2+ complexes. // J. Chem. Phys. 2002. — v. 112. — No 1. — p. 149−157.
- Судаков А. Электронная структура комплексов переходных металлов. Канд. дисс., НИФХИ им. Л. Я. Карпова, 1991.
- Siegbahn P., Blomberg M. Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods. // Chem. Rev. -2000. v. 100. — No 1. — p. 421−437.
- Poteau R., Ortega I., Alary F., Solis A. R., Barthelat J.-C., Daudey J.-P. Effective group potentials. 1. Method, //J. Phys. Chem. A. 2001.- v. 105. No 1. — p. 198−205.
- Heully J.-L., Poteau R., Berasaluce S., Alary F. The effective group potential, a new method for the study of spectrum in large molecules: Tests and perspectives. // J. Chem. Phys. 2002. — v. 116. — No 11. -p. 4829−4836.
- Alary F., Heully J.-L., Poteau R., Maron L., Trinquier G., Daudey J.-P. Using effective group potential methodology for predicting organometallic complex properties. //J. Am. Chem. Soc. 2003. -v. 125. — No 36. — p. 11 051−11 061.
- Bessac F., Alary F., Carissan Y., Heully J.-L., Daudey J.-P., Poteau R. Effective group potentials: a powerful tool for hybrid QM/MM methods? // J. Mol. Struct. (Theochem). 2003. — v. 632. — No 1.- p. 43−59.
- Slater J. C. Statistical exchange-correlation in the self-consistent field. // Adv. Quant. Chem. 1972. — v. 6. — p. 1−92.
- Веселов M. Г., Лабзовский Л. H. Теория атома. Строение электронных оболочек. М.: Наука, 1986. — 422 с.
- Kohn W., Sham L. J. Self-consistent equations including exchange and correlation effects. 11 Phys. Rev. 1965. — v. 140. — No 4A. — p. A1133-A1138.
- Берсукер И. Б. Электронное строение и свойства координационных соединений. Л.: Химия, 1986. — 526 с.
- Chermette H. Density functional theory, a powerful tool for theoretical studies in coordination chemistry. // Coord. Chem. Rev. 1998. — v. 178−180. — p. 699−722.
- Harvey J. N. DFT computation of relative spin-state energetics of transition metal compounds. // Principles and Applications of Density Functional Theory in Inorganic Chemistry I / Ed. by N. Kaltsoyannis, J. McGrady. Springer-Verlag, 2004.
- Becke A. A new mixing of Hartree-Fock and local density-functional theories. // J. Chem. Phys. 1993. — v. 98. — No 2. — p. 1372−1377.
- Rulisek L., Havlas Z. Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins. // Int. J. Quant. Chem. 2003. — v. 91. — No 3. — p. 504−510.
- Reiher M., Salomon О., Hess В. A. Reparametrization of hybrid functionals based on energy differences of states of different multiplicity. // Theor. Chem. Acc. 2001. — v. 107. — No 1. — p. 48−55.
- Salomon 0., Reiher M., Hess B. A. Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set. // J. Chem. Phys. 2002. — v. 117. — No 13. -p. 4729−4737.
- Liao M.-S., Scheiner S. Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines. //J. Сотр. Chem. 2002. — v. 23. — No 15. — p. 1391−1403.
- Paulsen H., Duelund L., Zimmermann A., Averseng F., Gerdan M., Winkler H., Toftlund H., Trautwein A. X. Substituent effects on the spin-transition temperature in complexes with tris (pyrazolyl) ligands. // Monatsh. Chem. 2003. — v. 134. — p. 295−306.
- Autschbach J., Ziegler T. Double perturbation theory: A powerful tool in computational coordination chemistry. // Coord. Chem. Rev. 2003.- v. 238−239. p. 83−126.
- Adamo C., Barone V. Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route. // Theor. Chem. Acc. 2000. — v. 105. — No 1. — p. 169−172.
- Clack D. W., Hush N. S., Yandle S. R. All valence electron CNDO calculations on transition metal complexes. //J. Chem. Phys. 1972. -v. 57. — No 8. — p. 3503−3510.
- Clack D. W. INDO MO calculations for first row transition metal complexes. // Mol. Phys. 1974. — v. 27. — No 5. — p. 1513−1519.
- Goller A. H., Clark T. SAM1 semiempirical calculations on the mechanism of cytochrome P450 metabolism. // J. Mol. Struct. (THEOCHEM). 2001. — v. 541. — No 1. — p. 263−281.
- Cundari T. R., Deng J. PM3™ analysis of transition metal complexes. // J. Chem. Inf. Сотр. Sci. 1999. — v. 39. — No 2. -p. 376−381.
- Nanda D. N., Jug K. SINDOl. A semiempirical SCF MO method for molecular binding energy and geometry, approximations and parametrization. // Theor. Chim. Acta. 1980. — v. 57. — p. 95−112.
- Winget P., Selguki C., Horn A. H., Martin В., Clark T. Towards a «next generation» neglect of diatomic differential overlap based semiempirical molecular orbital technique. // Theor. Chem. Acc. 2003. — v. 110. -No 1. — p. 254−266.
- Adam K. R., Atkinson I. M., Lindoy L. Evaluation of the semiempirical PM3™ method for modeling high- and low-spin nickel (II) complexes of an extended series of tetraaza macrocycles. //J. Mol. Struct. 1996. — v. 384. — No 2−3. — p. 183−190.
- Bosque R., Maseras F. Performance of the semiempirical PM3™ method in the geometry optimization of transition metal complexes. // J. Сотр. Chem. 2000. — v. 21. — No 7. — p. 562−571.
- Basiuk V. A., Basiuk E. V., Gomez-Lara J. Molecular modeling of octahedral complex cations composed of Ni (II)(rac-Me6[14.aneN4)]2+ units and bidentate carboxylate ligands. // J. Mol. Struct. (THEOCHEM). 2001. — v. 536. — No 1. — p. 17−24.
- Bethe H. A. Termaufspaltung in kristallen. // Ann. Physik. 1929. -v. 3. — No 2. — p. 133−208.
- Jorgensen С. K. Absorption Spectra and Chemical Bonding in Complexes. Oxford: Pergamon Press, 1962. — 252 p.
- Ballhausen C. J. Indroduction to Ligand Field Theory. New York: McGraw Hill, 1962. — 216 p.
- Schaffer С. E. The angular overlap model of the ligand field, theory and applications. // Pure Appl. Chem. 1971. — No 2. — p. 361−392.
- Schonherr T. Angular overlap model applied to transition metal complexes and G^-ions in oxide host lattices // Electronic and Vibronic
- Spectra of Transition Metal Complexes II / Ed. by H. Yersin. Berlin: Springer, 1997.
- Ливер Э. Электронная спектроскопия неорганических соединений.- М.:Мир, 1987. часть 1.-491 е., часть 2.-443 с.
- Deeth R., Duer М., Gerloch М. Ligand fields from misdirected valency.
- Lone-pair contributions in planar cobalt (II) shiff-base complexes. // Inorg. Chem. 1987. — v. 26. — No 11. — p. 2573−2577.
- Duer M. J., Fenton N. D., Gerloch M. Bent bonds probed by ligand-field analysis. // Int. Rev. Phys. Chem. 1990. — v. 9. — p. 227−253.
- Deeth R., Duer M., Gerloch M. Ligand fields from misdirected valency.
- Bent bonding in copper (II) acetylacetonates. // Inorg. Chem. 1987.- v. 26. No 11. — p. 2578−2582.
- Deeth R., Gerloch M. Ligand fields from misdirected valency. 3. Ligand hybridization in tetragonal-octahedral nickel (II) thiocyanates. // Inorg. Chem. 1987. — v. 26. — No 11. — p. 2582−2585.
- Mink H. J., Schmidtke H. H. Optical properties of Nitbu2P (0)NR.2: A paramagnetic d8 complex with planar structure. // Chem. Phys. Lett.- 1994. v. 231. — No 2. — p. 235−240.
- Vanquickenborne L., Pierloot K., Devoghel D. Transition metals and the Aufbau principle. // J. Chem. Educ. 1994. — v. 71. — No 6. -p. 469−471.
- Lepadatu C., Adamsky H., Schmidtke H.-H. s-Orbital mixing into d-orbital manifolds in complex compounds analyzed using Lowdin’s orthogonalization procedure. // J. Mol. Struct. (THEOCHEM). 1999.- v. 488. No 1. — p. 241−245.
- Ракитин Ю. В., Ходасевич С. Г., Зеленцов В. В., Калинников В. Т. Модель углового перекрывания для комплексов с многоатомными лигандами. // Коорд. хим. 1990. — т. 16. — № 9. — с. 1185−1190.
- Ракитин Ю. В., Ходасевич С. Г., Калинников В. Т. Обобщенная модель углового перекрывания, основы теории. // Коорд. хим. -1996. т. 22. — № 7. — с. 1−16.
- Schaffer С. Е., Jorgensen С. К. Angular overlap model: An attempt to revive ligand field approaches. // Mol. Phys. 1965. — v. 9. — No 5. -p. 401−425.
- Судаков А. В., Чугреев A. Jl., Мисуркин И. А. Расчеты электронной структуры октаэдрических гексааква- и гексааминокомплексов переходных металлов первого ряда методом эффективного гамильтониана. // Журн. Физ. Хим. 1994. — т. 68. — № 7. — с. 1256−1263.
- Судаков А. В., Чугреев А. Л., Мисуркин И. А. Расчеты электронной структуры хлоридных комплексов переходных металлов первого ряда методом эффективного гамильтониана. // Журн. Физ. Хим.- 1994. т. 68. — № 7. — с. 1264−1270.
- Soudackov А. V., Tchougreeff A. L., Misurkin I. A. Electronic structure and optical spectra of the transition metal complexes by the effective hamiltonian method. // Int. J. Quant. Chem. 1996. — v. 57. — No 4. -p. 663−675.
- Soudackov A. V., Tchougreeff A. L., Misurkin I. A. Ground-state multiplicities and d-d excitations of transition-metal complexes by effective Hamiltonian method. // Int. J. Quant. Chem. 1996. — v. 58.- No 2. p. 161−173.
- Tchougreeff A. L., Soudackov A. V., Misurkin I. A., Bolvin H., Kahn O. High-spin — low-spin transitions in Fe (II) complexes by effective
- Hamiltonian method. // Chem. Phys. 1995. — v. 193. — No 1. -p. 19−30.
- Токмачев A. M., Чугреев A. JI. Эффективное кристаллическое поле для расчета возбуждений d-электронов в комплексах переходных металлов. // Хим. Физика. 1999. — т. 18. — № 1. — с. 80−87.
- Токмачев А. М. Методы расчета электронной структуры молекулярных систем с локальными группами электронов. Канд. дисс., НИФХИ им. Л. Я. Карпова, 2003.
- Soudackov А. V., Jug К. Effective hamiltonian crystal field on the INDO level: calculations of d-d spectra of some iron (II) compounds. // Int. J. Quant. Chem. — 1997. — v. 62. — No 4. — p. 403.
- Кудрявцев Ю. А. Получение параметров полуэмпирического метода эффективного гамильтониана кристаллического поля комплексов трехзарядных катионов металлов первого переходного ряда и расчет их электронных спектров. Курсовая работа, МГУ, 2003.
- Alexander J., Gray Н. Electronic structures of hexacyanometalate complexes. // J. Am. Chem. Soc. 1968. — v. 90. — No 16. — p. 4260−4271.
- Vannerberg N. Odd structures of K3Fe (CN)6 and K3Co (CN)6. // Acta Chem. Scand. 1972. — v. 26. — No 15. — p. 2863−2865.
- Jorgensen С. K. Spectroscopy of transition-group complexes. // Adv. Chem. Phys. 1963. -- v. 5. — p. 33−146.
- Абрикосов А. А., Горьков Л. П., Дзялошинский И. Е. Методы квантовой теории поля в статистической физике. М.: Наука, 1958.
- Perkins P. G., Stewart J. J. P. A new rapid method for orbital localization. // J. Chem. Soc. Faraday Trans.(II). 1982. — v. 78. -No 2. — p. 285−296.
- Boca R., Linert W. Is there a need for new models of the spin crossover? // Monatsh. Chem. 2003. — v. 134. — No 1. — p. 199 216.
- Clack D. W., Smith W. Molecular orbital calculations on transition metal complexes. Part VIII. Potential energy curves for some 3d6 complexes and their relation to Tanabe-Sugano diagrams. //J. Chem. Soc. Dalton Trans. 1974. — p. 2015−2022.
- Pople J. A., Beveridge D. L. Approximate Molecular Orbital Theory. -New York: McGraw-Hill Book, 1970. 312 p.
- Net laboratory for computational chemistry. // http://qcc.ru/ netlab. Entry ECFMM.
- Bohm M., Gleiter R. A CNDO/INDO molecular orbital formalism for the elements H to Br. Parameterization. // Theor. Chem. Acta. 1981. — v. 59. — No 1. — p. 127−152.
- Net laboratory for computational chemistry. // http://qcc.ru/ netlab. Entry GEOMO.
- Boeyens J. С. A., Forbes J. C. A., Hancock R. D., Wieghardt K. Crystallographic study of the low-spin iron (II) and iron (III) bis complexes of 1,4,7-triazacyclononane. // Inorg. Chem. 1985. — v. 24.- No 12. p. 2926−2931.
- Christiansen L., Hendrickson D. N., Toftlund H., Wilson S. R., Xie C.-L. Synthesis and structure of metal complexes of triaza macrocycles with three pendant pyridylmethyl arms. // Inorg. Chem. 1986. — v. 25. -No 11. — p. 2813−2818.
- Butcher R. J., Addison A. W. Structural aspects of the bis (2,2'-dipicolylamine)iron (II) cation. // Inorg. Chim. Acta. 1989. — v. 158. -No 1. — p. 211−217.
- Dick S. Crystal structure of tris (2,2'-bipyridine)iron (II) bis (hexafluorophosphate), (CioHg^^FefPFe^- // Z. Kristallogr. New Cryst. Struct. 1998. — v. 213. — No 2. — p. 356.
- Borzel H., Comba P., Pritzkow H., Sickmiiller A. F. Preparation, structure, and electronic properties of a low-spin iron (II) hexaamine compound. // Inorg. Chem. 1998. — v. 37. — No 16. — p. 3853−3857.
- Kucharski E. S., McWhinnie W. R., White A. H. Crystal structure of bis (tri-2-pyridylamine)iron (II) diperchlorate. // Aust. J. Chem. 1978.- v. 31. No 12. — p. 53−56.
- Onggo D., Scudder M. L., Craig D. C., Goodwin H. A. Structural and mossbauer spectral studies of iron (I I) complexes of thiazole-containing bidentates. // Aust. J. Chem. 2000. — v. 53. — No 2. — p. 153−158.
- De Munno G., Poerio Т., Viau G., Julve M., Lloret F. Ferromagnetic coupling in the bis (-end-on-azido)iron (III) dinuclear complex anion of Fe (II)(bpym)3.2[Fe2(III)(N3)io]-2H20. // Angew. Chem. Int. Ed. Engl.- 1997. v. 36. — No 6. — p. 1459−1461.
- Laine P., Gourdon A., Launay J.-P. Chemistry of iron with dipicolinic acid. 4. Mixed-ligand complexes of iron (III) and related compounds. // Inorg. Chem. 1995. — v. 34. — No 22. — p. 5156−5165.
- Breu J., Range K.-J., Herdtweck E. Chiral recognition among trisdiimine metal-complexes. 1. Structures of tris-(3,3'-bi-l, 2,4-triazine)iron (II) complexes. // Monatsh. Chem. — 1994. — v. 125. -No 2. — p. 119−140.
- Seel F., Lehnert R., Bill E., Trautwein A. Z. Products of the reaction of pentacarbonyl iron with N-substituted imidazoles. // Naturforsch., Teil B. 1980. — v. 35. — No 5. — p. 631−638.
- Ierno H., Jordanov J., Laugier J., Greneche J.-M. Synthesis and structural characterization of an iron (II) complex with biimidazole/amine tridentate ligands. // New J. Chem. 1997. -v. 21. — No 2. — p. 241−245.
- Diebold A., Hagen K. S. Iron (II) polyamine chemistry: Variation of spin state and coordination number in solid state and solution with iron (II) tris (2-pyridylmethyl)amine complexes. // Inorg. Chem. 1998. — v. 37. — No 1. — p. 215−223.
- Hibbs W., Arif A. M., van Koningsbruggen P. J., Miller J. S. Spin crossover behavior of Fe (II)(isoxazole)6. BF4]2 structural study. // CrystEngComm. 1999. — v. 4. — No 1. — p. 12−15.
- Onggo D., Hook J. M., Rae A. D., Goodwin H. A. The influence of steric effects in substituted 2,2'-bipyridine on the spin state of iron (II) in FeN6.2+ systems. // Inorg. Chim. Acta. 1990. — v. 173. — No 1. -p. 19−30.
- Sugiyarto К. H., Craig D. С., Rae A. D., Goodwin H. A. Structural and electronic-properties of iron (II) complexes of 2-(l, 2,4-triazol-3-yl) pyridine and substituted derivatives. // Aust. J. Chem. 1995. — v. 48.- No 1. p. 35−54.
- Chen Z., Wang R.-J., Huang X.-Y., Li J. Molecular building blocks for solid-state chalcogenides: solvothermal synthesis of Мп (еп)з.Тв4 and [Fe (en)3]2(Sb2Se5). // Acta Crystallogr. Sect. C. 2000. — v. 56. — No 5.- p. 1100−1103.
- Holland J. M., McAllister J. A., Lu Z., Kilner C. A., Thornton-Pett M., Halcrow M. A. An unusual abrupt thermal spin-state transition in FeL2. BF4]2 [L = 2,6-di (pyrazol-l-yl)pyridine]. // Chem. Commun.2001. No 6. — p. 577−579.
- Mollhoff M., Sternberg U. Molecular mechanics with fluctuating atomic charges a new force field with a semi-empirical charge calculation. // J. Mol. Model. — 2001. — v. 7. — No 1. — p. 90−102.
- Пикок Т. Электронные свойства ароматических и гетероциклических молекул. М.: Мир, 1969. — 202 с.
- Тутубалин В. Н. Теория вероятностей и случайных процессов. -Москва: Изд-во МГУ, 1992. 400 с.
- Rasmussen К. Potential energy functions in conformational analysis. -Berlin: Springer, 1985. 212 p.
- Goodwin H. A. Spin crossover in Iron (II) tris (diimine) and bis (terimine) systems. // Spin Crossover in Transition Metal Compounds I / Ed. by P. Giitlich, H. A. Goodwin. Springer-Verlag, 2004.
- Figgis В., Kucharski E., White A. Crystal-structure of bis (2,2'-6', 2"-terpyridyl)cobalt (II) perchlorate-c 1.3 hydrate. // Aust. J. Chem. -1983. v. 36. — No 8. — p. 1537−1561.
- Figgis B. N., Kucharski E. S., White A. H. Crystal-structure of bis (2,2'-6', 2"-terpyridyl)cobalt (II) iodide dihydrate at 295 К and at 120 K. // Aust. J. Chem. 1983. — v. 36. — No 8. — p. 1527−1535.
- Pink M., Billing R. Crystal structure of tris (ethylenediamine) cobalt pentacyanonitrosyl manganate dihydrate, (Co (en)3)(Mn (CN)5NO)(H20)2). // Z. Kristallogr. 1996. — v. 211. — No 3. — p. 203−204.
- Suresh E., Venkatasubramanian K. Crystal structure of hexakisimidazolecobalt (II) perchlorate, C18H24CI2C0N12O8. // Z. Kristallogr. 1997. — v. 212. — No 3. — p. 239−240.
- Bernarducci E., Bharadwaj P. K., Potenza J. A., Shugar H. J. Structures of tetrakis (l, 2-dimethylimidazole)MII diperchlorates (Mil = Co, Zn0.98Co0.02). // Acta Crystallogr. Sect. C. 1987. — v. 43. — No 8.- p. 1511−1514.
- Suh M. P., Lee J., Han M. Y., Yoon T. S. Template synthesis, properties, and crystal structure of a trigonal bipyramidal cobalt (II) octaazamacrobicyclic complex. // Inorg. Chem. 1997. — v. 36. — No 17.- p. 5651−5654.
- Roberts G. W., Cummings S. C., Cunningham J. A. Synthesis and characterization of low-spin cobalt (II) complexes with macrocyclic tetraaza ligands. the crystal structure of
- Co (14.dieneN4)-H20](PF6)2. // Inorg. Chem. 1976. — v. 15. -No 13. — p. 2503−2506.
- Magull J., Simon A. On the reaction of macrocycles with lanthanoids. 2. The crystal-structures of K (THF)3.2[(C22H28N4)2Sm2]-4THF and [(C22H22N4)Co]-DME. // Z. Anorg. Allg. Chem. 1992. — v. 615. -No 9. — p. 81−85.
- Hathcock D. J., Stone K., Madden J., Slattery S. J. Electron donating substituent effect on redox and spin state properties of iron (II) bis-terpyridyl complexes. // Inorg. Chim. Acta. 1998. — v. 282. — No 1. -p. 131−135.
- Hay B. P., Hancock R. D. The role of donor group orientation. // Coord. Chem. Rev. 2001. — v. 212. — p. 61−78.
- Frenking G., Frohlich N. The nature of the bonding in transition-metal compounds. // Chem. Rev. 2000. — v. 100. — No 2. — p. 717−774.
- Frenking G., Wichmann K., Frohlich N., Loschen C., Lein M., Frunzke J., Rayon V. M. Towards a rigorously defined quantum chemicalanalysis of the chemical bond in donor / acceptor complexes. // Coord. Chem. Rev. 2003. — v. 238−239. — p. 55−82.
- Левин А. А., Дьячков П. H. Электронное строение, структура и превращения гетеролигандных молекул. М.: Наука, 1990. — 266 с.
- Tokmachev А. М., Tchougreeff A. L. Group functions approach based on the combination of strictly local geminals and molecular orbitals. // J. Сотр. Chem. 2005. — v. 26. — No 5. — p. 491−501.
- Tchougreeff A. L. Group function, Lowdin partition, and hybrid QM/MM methods for large molecular systems. // Phys. Chem. Chem. Phys. 1999. — v. 1. — No 9. — p. 1051−1063.
- Токмачев A. M., Чугреев А. Л. Полуэмпирический метод с учетом электронной парной корреляции для расчетов электронной структуры молекул. // Журн. Физ. Хим. 1999. — т. 73. — № 2. — с. 259−269.
- Tokmachev А. М., Tchougreeff A. L. Semiempirical implementation of strictly localized geminals approximation for analysis of molecular electronic structure. // J. Сотр. Chem. 2001. — v. 22. — No 7. -p. 752−764.
- Tokmachev A. M., Tchougreeff A. L. Fast NDDO method for molecular structure calculations based on strictly localized geminals. //J. Phys. Chem. A. 2003. — v. 107. — No 3. — p. 358−365.
- Bingham R., Dewar M., Lo D. Ground states of molecules. XVII. MINDO/3 calculations for carbon, hydrogen, oxygen, and nitrogen species. // J. Am. Chem. Soc. 1975. — v. 97. — No 6. — p. 13 021 306.
- Dewar M., Thiel W. Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen. // J. Am. Chem. Soc. 1977. — v. 99. — No 15. — p. 4907−4917.
- Dewar M. J. S., Zoebisch E. G., Healy E., Stewart J. J. P. Development ' and use of quantum mechanical molecular models. 76. AMI: a new general purpose quantum mechanical molecular model. //J. Am. Chem. Soc. 1985. — v. 107. — No 13. — p. 3902−3909.
- Stewart J. J. P. Optimization of parameters for semi-empirical methods. I. Method. // J. Сотр. Chem. 1989. — v. 10. — No 2. — p. 209−220.
- Tokmachev A. M., Tchougreeff A. L., Misurkin I. A. Ionization potentials within semiempirical APSLG approach. // Int. J. Quant. Chem. 2001. — v. 83. — No 3. — p. 109−117.
- Rudolph W. W., Pye С. C. Zinc (II) hydration in aqueous solution, a raman spectroscopic investigation and an ab-initio molecular orbital study. // Phys. Chem. Chem. Phys. 1999. — v. 1. — No 19. — p. 45 834 593.
- Gresh N., Claverie P., Pullman A. Intermolecular interactions -elaboration on an additive procedure including an explicit charge-transfer contribution. // Int. J. Quant. Chem. 1986. — v. 29. — No 1. -p. 101−118.
- Sternberg U., Koch F.-T., Brauer M., Kunert M., Anders E. Molecular mechanics for zinc complexes with fluctuating atomic charges. // J. Mol. Model. 2001. — v. 7. — No 1. — p. 54−64.
- O’Keefe M., Brese N. E. Atom sizes and bond lengths in molecules and crystals. // J. Am. Chem. Soc. 1991. — v. 113. — No 9. — p. 3226−3229.
- Pauling L. The nature of the chemical bond. Ithaca, NY: Cornell University Press, 1960. — 244 p.
- Brauer M., Kunert M., Dinjus E., Klufimann M., Doring M., Gorls H., Anders E. Evaluation of the accuracy of PM3, AMI and MNDO/d as applied to zinc compounds. // J. Mol. Struct. (THEOCHEM). 2000. — v. 505. — No 1. — p. 289−301.
- Brothers E. N., Suarez D., Deerfield D. W., Merz К. M. PM3-compatible zinc parameters’optimized for metalloenzyme active sites. // J. Сотр. Chem. 2004. — v. 25. — No 14. — p. 1677−1692.
- Thiel W., Voityuk A. A. Extension of MNDO to d orbitals: parameters and results for the second-row elements and for the zinc group. // J. Phys. Chem. 1996. — v. 100. — No 3. — p. 616−626.
- Csonka G., Angyan J. The origin of the problems with the PM3 core repulsion function. // J. Mol. Struct. (THEOCHEM). 1997. — v. 393.- No 1. p. 31−38.
- Гилл П., Мюррей У., Флайт М. Практическая оптимизация. -Москва: Мир, 1984. 510 с.
- Tchougreeff A. Deductive molecular mechanics as applied to develop QM/MM picture of dative and coordination bonds. //J. Mol. Struct. (THEOCHEM). 2003. — v. 632. — No 1. — p. 91−109.
- Dewar M., Merz K. MNDO calculations for compounds containing zinc. // Organometallics. 1986. — v. 5. — No 11. — p. 1494−1496.
- Войтюк А. А., Близнюк А. А. Параметры метода MNDO для атома Zn. // Журн. структ. хим. 1987. — т. 28. — № 5. — с. 20−24.
- Guggenberger L. J. Crystal structure of tetraamminezinc octahydrooctaborate (-2), Zn (NH3)B8H8. // Inorg. Chem. 1969.- v. 8. No 11. — p. 2771−2774.
- Brumm H., Jansen M. Synthesis and single crystal structure analysis of M (NH3)6.C6o-6NH3 (M = Co2+, Zn2+). // Z. Anorg. Allg. Chem. -2001. v. 627. — No 7. — p. 1433−1435.
- Sandmark C., Branden C. Crystal structure of hexaimidazole zinc 2+ dichloride tetrahydrate Zn (C3H4N2)6Cl2−4H20. // Acta Chem. Scand.- 1967. v. 21. — No 4. — p. 993−995.
- Alter E., Hoppe R. Hexafluorovanadates (III) Cs2MVF6 and Rb2MVF6 (M=T1, K, and Na) — with a remark on Na3VF6. // Z. anorg. Allg. Chem.- 1975. v. 412. — No 2. — p. 110−120.
- Allen G. С., El-Sharkawy G. A. M., Warren К. C. Electronic spectra of the hexafluorometalate (III) complexes of the first transition series. // Inorg. Chem. 1971. — v. 11. — No 13. — p. 2538−2546.
- Bode V. H., Voss E. Strukturen der hexafluorometallate (III). // Z. anorg. allg. Chem. 1957. — v. 290. — No 1−2. — p. 1−16.
- Fleischer Т., Hoppe R. Information on the RbNiCrFg-family- new fluorides AIMIIMIIIF6 {AI=Cs, Rb MII=Mg, Ni, Cu, Zn -MIII=Al, V, Fe, Co, Ni). // J. Fluor. Chem. — 1982. — v. 19. — No 3−6.- p. 529−552.
- Hatfield W., Fay R. C., Pfluger C., Piper T. Hexachlorometallates of trivalent chromium, manganese and iron. //J. Am. Chem. Soc. 1963.- v. 85. No 1. — p. 265−269.
- Friedrich G., Fink H., Seifert H. J. Alkali-hexachlorochromates (III) -Na3CrCl6. // Z. anorg. allg. Chm. 1987. — v. 548. — No 5. — p. 141−150.
- Lalanette R. A., Elliot N., Bernal I. Crystal structure of manganese (III) chloride. // J. Cryst. Mol. Struct. 1972. — v. 2. — No 1. — p. 143.
- Meyer G. Chlorometallates (III) of baryte type structure — CsFeCU and CsA1C14. // Z. anorg. allg. Chem. 1977. — v. 436. — No 1. — p. 87−94.
- Epple M., Massa W. Hydrogen-bonds in fluorine containing solids 2. crystal-structure of Cr (H20)6.F3.3H20. // Z. anorg. allg. Chem. 1978.- v. 444. No 1. — p. 47−53.
- Hair N. J., Beattie J. K. Structure of hexaaquairon (III) itrate trihydrate. comparison of iron (II) and iron (III) bond lengths in high-spin octahedral environments. // Inorg. Chem. 1977. — v. 16. — No 1. — p. 245−250.
- Lynton H., Siew P. Y. Crystal and molecular-structure of hexaaquocobalt (II)-hexafluorosilicate (IV), Co (H20)6. SiF6]. // Canad. J. Chem. 1973. — v. 51. — No 2. — p. 227−229.
- Clegg W. Hexaamminechromium (III) tetrachlorozincate (II) chloride. // Acta Cryst. Sect. B. 1976. — v. 32. — No 10. — p. 2907−2909.
- Schroder D. R., Jacobson R. A. Crystal structure of hexaamminecobalt hexachloroantimonate (III). // Inorg. Chem. 1973. — v. 12. — No 1. -p. 210−213.
- Jagner S., Ljungstrom E., Vannerberg N. G. Crystal-structure of potassium hexacyanochromate (III), КзСг (С^б. // Acta Chem. Scand. A. 1974. — v. 28. — No 4. — p. 623−630.
- Swanson В. I., Ryan R. R. Bonding trends in M (III) transition metal hexacyanides. crystal structures of Cs2LiM (CN)6 (M = manganese, iron, cobalt). // Inorg. Chem. 1973. — v. 12. — No 1. — p. 283−286.