Bonding in low-coordinate environments: Electronic structure of distorted square-planar iron-Lmido complexes with pincer-type ligands

Journal of Chemical Theory and Computation

Volumn 4, Issue 10, 2008, Pages 1576-1584

  Conradie, Jeanet ^a,b   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF THE FREE STATE   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 58149263228     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800118c     Document Type: Article

References (40)

1. For a review, see: Mehn, M. P.; Peters, J. C. J. Inorg. Biochem. 2006, 100, 634-643.
2. Eckart, N. A.; Vaddadi, S.; Stoian, S.; Lachicotte, R. J.; Cundari, T. R.; Holland, P. L. Angew. Chem., Int. Ed. 2006, 45, 6868-6871.
3. In addition to references cited in ref 1, see: Cowley, R. E.; Bontchev, R. P.; Sorrell, J.; Sarracino, O.; Feng, Y.; Wang, H.; Smith, J. M. J. Am. Chem. Soc. 2007, 129, 2424-2425.
4. Dai, X.; Kapoor, P.; Warren, T. H. J. Am. Chem. Soc. 2004, 126, 4798-4799.
5. Kogut, E.; Wiencko, H. L.; Zhang, L. B.; Cordeau, D. E.; Warren, T. H. J. Am. Chem. Soc. 2005, 127, 11248-11249.
6. Tangen, E.; Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 448-457.
7. Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 689-702.
8. Wasbotten, I. H; Ghosh, A. Inorg. Chem. 2007, 46, 7890-7898.
9. Bart, S. C; Lobkovsky, E.; Bill, E.; Chirik, P. J. J. Am. Chem. Soc. 2006, 128, 5302-5303.
10. Aquilante, F.; Malmqvist, P.-Å.; Pedersen, T. B.; Ghosh, A.; Roos, B. O. J. Chem. Theory Comput. 2008, 4, 694-702.
11. Ghosh, A.; Gonzalez, E.; Tangen, E.; Roos, B. O. J. Phys. Chem. A 2008; ASAP Article; DOI: 10.1021/jp711159h (http:// pubs.acs.org/cgi-bin/abstract.cgi/jpeafh/asap/abs/jp711159h.html).
12. For a review, see: Ghosh, A. J. Biol. Inorg. Chem. 2006, 11, 712-724.
13. For another DFT study of noninnocent ligands, see:
14. (a) Ghosh, P.; Bill, E.; Weyhermuller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2003, 125, 1293-1308.
15. The OPTX exchange functional: Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403-412.
16. The LYP correlation functional: Lee, C; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
17. 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:
18. (a) 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.
19. 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. Erratum: Perdew, J. P.;
20. Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Perderson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1993, 48, 4978.
21. Becke, A. D. Phys. Rev. 1988, A38, 3098. Perdew, J. P. Phys. Rev. 1986, B33, 8822. Erratum: Perdew, J. P. Phys. Rev. 1986, B34, 7406.
22. Becke, A. D. Phys. Rev. 1988, A38, 3098.
23. Perdew, N. J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868. Perdew, N. J. P.;
24. Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
25. Stephens, J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
26. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem, Acc. 2001, 107, 48.
27. Bart, S. C; Chlopek, K.; Bill, E.; Bouwkamp, M. W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P. J. J. Am. Chem. Soc. 2006, 128, 13901-13912.
28. Selected studies comparing the performance of different functionals vis-à-vis transition metal spin state energetics:
29. (a) Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2004, 108, 5479-5483.
30. (b) Swart, M.; Ehlers, A. W.; Lammertsma, K. Mol. Phys. 2004, 102, 2467-2474.
31. Deeth, R. J.; Fey, N. J. Comput. Chem. 2004, 25, 1840-1848.
32. Groenhof, A. R.; Swart, M.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2005, 109, 3411-3417.
33. (e) Daku, L. M. L.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. ChemPhysChem 2005, 6, 1393-1410.
34. (f) Ganzenmuller, G.; Berkaine, N.; Fouqueau, A.; Casida, M. E.; Reiher, M. J. Chem. Phys. 2005, 122, 234321.
35. (g) De Angelis, F.; Jin, N.; Car, R.; Groves, J. T. Inorg. Chem. 2006, 45, 4268-4276.
36. (h) Vargas, A.; Zerara, M.; Krausz, E.; Hauser, A.; Daku, L. M. L. J. Chem. Theory Comput. 2006, 2, 1342-1359.
37. Rong, C. Y.; Lian, S. X.; Yin, D. L.; Shen, B.; Zhong, A. G.; Bartolotti, L,; Liu, S. B. J. Chem. Phys. 2006, 125, 174102.
38. (J) Strickland, N.; Harvey, J. N. J. Phys. Chem. B 2007, 111, 841-852.
39. (k) Conradie, J.; Ghosh, A. J. Phys. Chem. B 2007, 111, 12621-12624.
40. 8