Six-coordinate Co2+ with imidazole, NH3, and H 2O ligands: Approaching spin crossover

International Journal of Quantum Chemistry

Volumn 107, Issue 6, 2007, Pages 1415-1429

  Schmiedekamp, Ann M ^a   Ginnetti, Anthony ^a   Piccione, Brian ^a   Cannon, Kevin ^a   Ryan, M Dominic ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b DRI   (United States)

Author keywords

Cobalt(II); DFT; Imidazole; Spin crossover; Trans influence

Indexed keywords

IMIDAZOLES; SPIN CROSSOVER; SPIN STATE ENERGY; TRANS INFLUENCE;

DENSITY FUNCTIONAL THEORY; ISOMERS; LIGANDS; NITROGEN COMPOUNDS; SPIN DYNAMICS; STEREOCHEMISTRY;

COBALT;

EID: 33947573320     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21282     Document Type: Article

References (33)

1. Krivokapic, I.; Zerara, M.; Daku, M. L.; Vargas, A.; Enachescu, C.; Ambras, C.; Tregenna-Piggot, P.; Amstutz, N.; Krausz, E.; Hauser, A. Coord Chem Rev 2006, doi: 10.1016/j.ccr .2006.05.006.
2. Zarembowitch, J. New J Chem 1992, 16, 255.
3. Goodwin, H. A. Top Curr Chem 2004, 234, 23.
4. Harvey, J. N. Struct Bond 2004, 112, 151.
5. Deeth, R. J.; Fey, N. J. Comp Chem 2004, 25, 1840.
6. Becke, A. D. J Chem Phys 1993, 98, 5648.
7. Paulsen, H.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Inorg Chem 2001, 40, 2201.
8. Reiher, M.; Salomon, O.; Hess, B. A. Theor Chem Ace 2001, 107, 48.
9. Baranovic, G.; Babic, D. Spectrochim Acta A 2004, 60, 1013.
10. Chang, C. H.; Boone, A. J.; Bartlett, R. J.; Richards, N. G. J Inorg Chem 2004, 43, 458.
11. Boone, A. J.; Chang, C. H.; Greene, S. N.; Herz, T.; Richards, N. G. J Coord Chem Rev 2003, 238/239, 291.
12. Reiher, M. Inorg Chem 2002, 41, 6928.
13. Vargas, A.; Zerara, M.; Drausc, E.; Hauser, A.; Lawson, M. J Chem Theory Comput 2006, 2, 1342.
14. Schmiedekamp, A. M.; Ryan, M. D.; Deeth, R. J. Inorg Chem 2002, 41, 5733.
15. Shriver, D. F.; Atkins, P.; Langord, C. H. Inorganic Chemistry; 2nd ed.; W. H. Freeman: New York, 1994; p 247.
16. Jaguar v. 3.5; v. 4.0; v. 5.0; Schrodinger: Portland, OR, 1998-2001.
17. Becke, A. D. J Chem Phys 1993, 98, 5648;
18. local exchange functional: Slater, J. C. Quantum Theory of Molecules and Solids; Vol 4: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974;
19. nonlocal gradient correction exchange functional: Becke, A. D. Phys Rev A 1988, 38, 3098;
20. local correlation functional: Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200;
21. nonlocal correlation functional: Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
22. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
23. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J Chem Phys 1971, 54, 724.
24. (a) Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem Phys Lett 2001, 149, 537;
25. (b) Jensen V. R.; Thiel, W. Organometallics 2001, 20, 4852.
26. Strandberg, R.; Lundberge, B. K. S. Acta Chem Scand 1971, 25, 1767.
27. Marzotto, A.; Bianchi, A.; Valle, G.; Clemente, D. A. Acta Crystallogr Sect C: Crystallogr Struct Commun 1989, 45, 582.
28. Suresh, E.; Venkatasubramanian, K. Z Kristallogr 1997, 212, 239.
29. Prince, E.; Mighell, A. D.; Reimann, C. W.; Santoro, A. Crystallogr Struct Commun 1972, 1, 247.
30. Zarembowitch, J.; Kahn, O. Inorg Chem 1984, 23, 589.
31. Reiher, M. Inorg Chem 2002, 41, 6928.
32. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J Phys Chem 1994, 98, 11623.
33. Salomon, O.; Reiher M.; Hess, B. A. J Chem Phys 2002, 117, 4729.