Mimicking the two-dimensional spectrochemical series using density functional computations

Inorganic Chemistry

Volumn 43, Issue 24, 2004, Pages 7882-7886

  Anthon, Christian ^a   Bendix, Jesper ^a   Schäffer, Claus E ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE DERIVATIVE; CHLORINE DERIVATIVE; CHROMIUM DERIVATIVE; FLUORINE DERIVATIVE; IODINE DERIVATIVE; LIGAND; VANADIUM DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; MOLECULAR MIMICRY; SPECTROSCOPY; THEORETICAL MODEL;

EID: 9644268292     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic049507r     Document Type: Article

References (28)

1. (a) Deeth, R. J. J. Chem. Soc., Dalton Trans. 1991, 1895.
2. (b) Daul, C. A. Int. J. Quantum Chem. 1994, 52, 867.
3. (c) Atanasov, M.; Daul, C. A.; Rauzy, C. Chem. Phys. Lett. 2003, 367, 737.
4. (d) Deeth, R. J. Faraday Discuss. 2003, 124, 379.
5. (e) Deeth, R. J. In Comprehensive Coordination Chemistry II; McCleverty, J. A., Meyer, T. J., Eds.; Elsevier: Oxford, U.K., 2004; Vol. 2, pp 643-650.
6. (a) Anthon, C.; Schäffer, C. E. Coord. Chem. Rev. 2002, 226, 17.
7. (b) Anthon, C.; Bendix, J.; Schäffer, C. E. Inorg. Chem. 2003, 42, 4088.
8. (c) Anthon, C.; Bendix, J.; Schläffer, C. E. Struct. Bonding (Berlin) 2004, 107, 207.
9. Baerends, E. J.; Branchadell, V.; Sodupe, M. Chem. Phys. Lett. 1997, 265, 481.
10. Schäffer, C. E.; Jørgensen, C. K. Mol. Phys. 1965, 9, 401.
11. (b) Schäffer, C. E. Inorg. Chim. Acta 2000, 300-302, 1035.
12. The only group known to us who uses the same constrained KS-DFT procedure as described here is that of Atanasov, Daul, and co-workers. See, for example: (a) Atanasov, M.; Daul, C. A.; Rauzy, C. Struct. Bonding (Berlin) 2004, 106, 97. (b) Atanasov, M.; Daul, C. A.; Rauzy, C. Chem. Phys. Lett. 2003, 367, 737. (c) Mineva, T. Goursot, A.; Daul, C. Chem. Phys. Lett. 2001, 350, 147.
13. The only group known to us who uses the same constrained KS-DFT procedure as described here is that of Atanasov, Daul, and co-workers. See, for example: (a) Atanasov, M.; Daul, C. A.; Rauzy, C. Struct. Bonding (Berlin) 2004, 106, 97. (b) Atanasov, M.; Daul, C. A.; Rauzy, C. Chem. Phys. Lett. 2003, 367, 737. (c) Mineva, T. Goursot, A.; Daul, C. Chem. Phys. Lett. 2001, 350, 147.
14. The only group known to us who uses the same constrained KS-DFT procedure as described here is that of Atanasov, Daul, and co-workers. See, for example: (a) Atanasov, M.; Daul, C. A.; Rauzy, C. Struct. Bonding (Berlin) 2004, 106, 97. (b) Atanasov, M.; Daul, C. A.; Rauzy, C. Chem. Phys. Lett. 2003, 367, 737. (c) Mineva, T. Goursot, A.; Daul, C. Chem. Phys. Lett. 2001, 350, 147.
15. Ziegler, T.; Rauk, C. Theor. Chim. Acta 1977, 43, 261.
16. The usefulness of mutually orthogonal operators was illustrated in several previous papers; see, for example: (a) Schäffer, C. E. Physica A 1982, 114A, 28. (b) Brorson, M.; Damhus, T.; Schäffer, C. E. Comments Inorg. Chem. 1983 3, 1. (c) Bendix, J.; Brorson, M.; Schäffer, C. E. Inorg. Chem. 1993, 32, 2838.
17. The usefulness of mutually orthogonal operators was illustrated in several previous papers; see, for example: (a) Schäffer, C. E. Physica A 1982, 114A, 28. (b) Brorson, M.; Damhus, T.; Schäffer, C. E. Comments Inorg. Chem. 1983 3, 1. (c) Bendix, J.; Brorson, M.; Schäffer, C. E. Inorg. Chem. 1993, 32, 2838.
18. The usefulness of mutually orthogonal operators was illustrated in several previous papers; see, for example: (a) Schäffer, C. E. Physica A 1982, 114A, 28. (b) Brorson, M.; Damhus, T.; Schäffer, C. E. Comments Inorg. Chem. 1983 3, 1. (c) Bendix, J.; Brorson, M.; Schäffer, C. E. Inorg. Chem. 1993, 32, 2838.
19. Brorson, M.; Schäffer, C. E. Inorg. Chem. 1988, 27 (7), 2522.
20. McClure, D. S. In Advances in the Chemistry of the Coordination Compounds; Kirschner, S., Ed.; The Macmillan Company: New York, 1961; p 498.
21. (a) Schäffer, C. E. Struct. Bonding (Berlin) 1968, 5, 68.
22. (b) Schäffer, C. E. Struct. Bonding (Berlin) 1973, 14, 69.
23. Bendix, J.; Schäffer, C. E.; Brorson, M. Coord. Chem. Rev. 1989, 94, 181.
24. Griffith, J. S. The Theory of Transition Metal Ions; Cambridge University Press: Cambridge, U.K., 1961.
25. Schäffer, C. E. In Wave Mechanics - The First Fifty Years; Price, W. C., Chissick, S. S., Ravensdale, T., Eds.; Butterworths: London, 1973.
26. (a) Glerup, J.; Mønsted, O.; Schäffer, C. E. Inorg. Chem. 1976, 15, 1399.
27. (b) Glerup, J.; Schäffer, C. E. Proceedings of the 11th ICCC; Cais, M., Ed.; 1968; p 500.
28. It should be emphasized that, although linear ligation is a symmetry requirement for a ligator participating in regular tetrahedral coordination, this is, not even for mono-atom ligands, the case in a tetragonally distorted tetrahedral coordination environment.