Spin-state energetics and spin-crossover behavior of pseudotetrahedral cobalt(III)-imido complexes. The role of the tripodal supporting ligand

Inorganic Chemistry

Volumn 46, Issue 19, 2007, Pages 7890-7898

  Wasbotten, Ingar H ^a   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34948826908     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic700543f     Document Type: Article

References (39)

1. Mehn, M. P.; Peters, J. C. J. Inorg. Biochem. 2006, 100, 634-643.
2. Tangen, E.; Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 448-457.
3. Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 689-702.
4. (a) Shay, D. T.; Yap, G. P. A.; Zakharov, L. N.; Rheingold. A. L.; Theopold, K. H. Angew. Chem., Int. Ed. 2005, 44, 1508-1510.
5. (b) Corrigendum: Shay, D. T.; Yap, G. P. A.; Zakharov, L. N.; Rheingold, A. L.; Theopold, K. H. Angew. Chem., Int. Ed. 2006, 45, 7870-7870.
6. Jenkins, D. M.; Di Bilio, A. J.; Allen, M. J.; Betley, T.; Peters, J. C.J. Am. Chem. Soc. 2002, 124, 15336-15350.
7. Hu, X.; Meyer, K. J. Am. Chem. Soc. 2004, 126, 16322-16323.
8. Dai, X.; Kapoor, P.; Warren, T. H. J. Am. Chem. Soc. 2004, 126, 4798-4799.
9. Ghosh, A.; Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 91, 113-124.
10. Harvey, J. N. Struct. Bonding 2004, 112, 151-183.
11. The OPTX exchange functional: Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
12. The LYP correlation functional: Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
13. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Perderson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
14. The ADF program system was obtained from Scientific, Computing, and Modeling, Amsterdam, (http://www.scm.com/). For a description of the methods used in ADF, see: Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 2001.
15. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
16. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
17. Hammer, B.; Hansen, L. B.; Norskov, J. K. Phys. Rev. B 1999, 59, 7413-7421.
18. Zhang, Y.; Yang, W. Phys. Rev. Lett. 1998, 80, 890.
19. Adamo, C.; Barone, V. J. Chem. Phys. 2002, 116, 5933-5940.
20. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
21. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396-1396.
22. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
23. Watson, M. A.; Handy, N. C.; Cohen, A. J. J. Chem. Phys. 2003, 119, 6475-6481.
24. Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345-351.
25. Cohen, A. J.; Handy, N. C. Mol. Phys. 2001, 99, 607-615.
26. Selected studies comparing the performance of different functionals vis-à-vis transition metal spin-state energetics: (a) Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-51.
27. (b) Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2004, 108, 5479-5483.
28. (c) Swart, M.; Ehlers, A. W.; Lammertsma, K. Mol. Phys. 2004, 102, 2467-2474.
29. (d) Deeth, R. J.; Fey, N. J. Comp. Chem. 2004, 25, 1840-1848.
30. (e) Groenhof, A. R.; Swart, M.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2005, 109, 3411-3417.
31. (f) Daku, L. M. L.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. ChemPhysChem 2005, 6, 1393-1410.
32. (g) Ganzenmuller, G.; Berkaine, N.; Fouqueau, A.; Casida, M. E.; Reiher, M. J. Chem. Phys. 2005, 122, Art. No. 234321.
33. (h) De Angelis, F.; Jin, N.; Car, R.; Groves, J. T. Inorg. Chem. 2006, 45, 4268-4276.
34. (i) Vargas, A.; Zerara, M.; Krausz, E.; Hauser, A.; Daku, L. M. L. J. Chem. Theory Comput. 2006, 2, 1342-1359.
35. (j) Rong, C. Y.; Lian, S. X.; Yin, D. L.; Shen, B.; Zhong, A. G.; Bartolotti, L.; Liu, S. B. J. Chem. Phys. 2006, 125, Art. No. 174102.
36. (k) Strickland, N.; Harvey, J. N. J. Phys. Chem. B 2007, 111, 841-852.
37. Eckart, N. A.; Vaddadi, S.; Stoian, S.; Lachicotte, R. J.; Cundari, T. R.; Holland, P. L. Angew. Chem., Int. Ed. 2006, 45, 6868-6871.
38. Tangen, E.; Ghosh, A. J. Inorg. Biochem. 2005, 99, 959-962.
39. Lu, C. C.; Peters, J. C. Inorg. Chem. 2006, 45, 8597-8607.