A theoretical rationale for the formation, structure and spin state of pentacyanochromate(II)

European Journal of Inorganic Chemistry

Volumn , Issue 13, 2006, Pages 2551-2555

  Deeth, Robert J ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

Angular overlap model; COSMO; Density functional theory; Ligand field theory; Solvation effects

Indexed keywords

CYANIDES; GROUND STATE; INDIUM COMPOUNDS; LIGANDS; ORGANIC SOLVENTS; SOLVATION; SPIN DYNAMICS;

ANGULAR OVERLAP MODEL; COSMO; D ORBITALS; DENSITY-FUNCTIONAL-THEORY; HIGH-SPIN GROUND STATE; HOMOLEPTIC; LIGAND-FIELD THEORY; SOLVATION EFFECT; SPIN STATE; SYNTHESISED;

DENSITY FUNCTIONAL THEORY;

EID: 33745946451     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200600137     Document Type: Article

References (24)

1. C. J. Ballhausen, Introduction to Ligand Field Theory, McGraw-Hill, New York, 1962.
2. K. J. Nelson, I. D. Giles, W. W. Shum, A. M. Arif, J. S. Miller, Angew. Chem., Int. Ed. 2005, 44, 3129-3132.
3. J. P. Eaton, D. Nicholls, Transition Met. Chem. 1981, 6, 203-208.
4. E. Ljungstroem, Acta Chem. Scand. 1977, 31, 104-108.
5. S. M. Holmes, G. S. Girolami, Mol. Cryst Liq. Cryst. Sci. Technol., Sect. A 1997, 305, 279-290.
6. V. A. Nasluzov, A. V. Kondratenko, K. M. Neyman, G. L. Gutsev, Chem. Phys. Lett. 1988, 146, 253-258.
7. B. N. Figgis, M. A. Hitchman, Ligand Field Theory and Its Applications, John Wiley & Sons Ltd., New York, 2000.
8. T. Ziegler, Can. J. Chem. 1995, 73, 743-761.
9. R. J. Deeth, N. Fey, J. Comput. Chem. 2004, 25, 1840-1848.
10. O. Salomon, M. Reiher, B. A. Hess, J. Chem. Phys. 2002, 117, 4729-4737.
11. M. Reiher, O. Salomon, B. A. Hess, Theor. Chem. Acc. 2001, 107, 48-55.
12. M. Reiher, Inorg. Chem. 2002, 41, 6928-6935.
13. H. Paulsen, A. X. Trautwein, J. Phys. Chem. Solids 2004, 65, 793-798.
14. J. J. Alexander, H. B. Gray, J. Am. Chem. Soc. 1968, 90, 4260-4271.
15. A. B. P. Lever, Inorganic Electronic Spectroscopy, 2nd ed., Elsevier, New York, 1984.
16. A. Atanasov, C. A. Daul, C. Rauzy, in Optical Spectra and Chemical Bonding in Inorganic Compounds, vol. 1, vol. 106, Springer Verlag, Berlin, 2004, pp. 97-125.
17. A. Rosa, E. J. Baerends, S. J. A. van Gisbergen, E. van Lenthe, J. A. Groeneveld, J. G. Snijders, J. Am. Chem. Soc. 1999, 121, 10356-10365.
18. C. Ribbing, B. Gilliams, K. Pierloot, B. O. Roos, G. Karlstrom, J. Chem. Phys. 1998, 109, 3145-3152.
19. E. J. Baerends, A. Bérces, C. Bo, P. M. Boerrigter, L. Cavallo, L. Deng, R. M. Dickson, D. E. Ellis, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, F. E. Harris, P. van den Hoek, H. Jacobsen, G. van Kessel, F. Kootstra, E. van Lenthe, V. P. Osinga, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Sola, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, O. Visser, E. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, T. Ziegler, Scientific Computing and Modelling NV, Free University, Amsterdam, Amsterdam, 2005.
20. E. J. Baerends, D. E. Ellis, P. Ros, Theor. Chim. Acta 1972, 27, 339.
21. C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396.
22. R. J. Deeth, Faraday Discuss. 2003, 124, 379-391.
23. R. J. Deeth, D. L. Foulis, B. J. Williams-Hubbard, Dalton Trans. 2003, 3949-3955.
24. M. Atanasov, C. A. Daul, C. R. Chim. 2005, 8, 1421-1433.