First-principle computation of zero-field splittings: Application to a high valent Fe(IV)-oxo model of nonheme iron proteins

Journal of Chemical Physics

Volumn 123, Issue 20, 2005, Pages

  Aquino, Fredy ^a   Rodriguez, Jorge H ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TENSORS;

LIGANDS; METAL CENTERS; ZERO-FIELD SPLITTINGS (ZFS);

PROTEINS;

CATION; IRON; NONHEME IRON PROTEIN;

ARTICLE; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; PRINCIPAL COMPONENT ANALYSIS; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; REPRODUCIBILITY; STATISTICAL MODEL;

CATALYSIS; CATIONS; COMPUTER SIMULATION; IRON; MODELS, MOLECULAR; MODELS, STATISTICAL; MOLECULAR CONFORMATION; NONHEME IRON PROTEINS; PRINCIPAL COMPONENT ANALYSIS; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; REPRODUCIBILITY OF RESULTS; SOFTWARE;

EID: 28344434363     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2128707     Document Type: Article

References (22)

1. O. Kahn, Molecular Magnetism (VCH, New York, 1993).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Clarendon, Oxford, 1989).
4. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
5. V. G. Malkin, O. L. Malkina, M. E. Casida, and D. R. Salahub, J. Am. Chem. Soc. 116, 5898 (1994).
6. M. R. Pederson and S. N. Khanna, Phys. Rev. B 60, 9566 (1999).
7. M. R. Pederson, J. Kortus, and S. N. Khanna, J. Appl. Phys. 91, 7149 (2002).
8. J. Rohde, J. In, M. H. Lim, W. Brennessel, M. Bukowski, A. Stubna, E. Munck, W. Nam, and L. Que, Jr., Science 299, 1037 (2003).
9. J. Rohde, M. Bukowski, and L. Que, Jr., Curr. Opin. Chem. Biol. 7, 674 (2003).
10. J. C. Schöneboom, F. Neese, and W. Thiel, J. Am. Chem. Soc. 127, 5840 (2005).
11. J. H. Rodriguez, Y. M. Xia, and P. G. Debrunner, J. Am. Chem. Soc. 121, 7846 (1999).
12. J. H. Rodriguez, H. N. Ok, Y. M. Xia, P. G. Debrunner, B. E. Hinrichs, T. Meyer, and N. Packard, J. Phys. Chem. 100, 6849 (1996).
13. J. H. Rodriguez, Y. M. Xia, P. G. Debrunner, P. Chaudhuri, and K. Wieghardt, J. Am. Chem. Soc. 118, 7542 (1996).
14. J. H. Rodriguez, D. E. Wheeler, and J. K. McCusker, J. Am. Chem. Soc. 120, 12051 (1998).
15. J. H. Rodriguez and J. K. McCusker, J. Chem. Phys. 116, 6253 (2002).
16. W. J. Hehre, L. Radom, P. v.R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
17. F. Aquino and J. H. Rodriguez (unpublished).
18. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
19. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
20. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98 Gaussian, Inc., Pittsburgh, PA, 1998.
22. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).