Electronic structure of cytochrome f and its oxidation potential

Journal of Physical Chemistry B

Volumn 103, Issue 12, 1999, Pages 2291-2296

  Datta, Sambhu N ^a   Prabhakar, B G S ^a   Nehra, Vijay ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007172117     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983947k     Document Type: Article

References (16)

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11. Gaussian 92 for Windows; Gaussian Inc.: Pittsburgh, 1992.
12. -1 as documented by: Barrow, G. M. Physical Chemistry, 5th ed.; TataMcGraw-Hill: New Delhi, 1992. These data were used to calculate the experimental value while the exceedingly small TS terms were neglected.
13. This would hold good as the HOMOs are expected to be the π Orbitals delocalized on the ligand atoms and with very little contributions from the iron atomic Orbitals. The situation would change if, for example, the Fe atom is replaced by a rare earth.
14. One of the authors (S.N.D.) first learned it from H. Eyring in 1976. Handy, Hirshfelder, Lykos, Simons, and Trular have discussed this point in various lectures. For instance, J. Simons mentioned the same observation while discussing the problems associated with the investigation of negative ion ground states in the International Symposium on Aspects of Many Body Effects in Molecules and Extended Systems held at IACS, Calcutta, in 1988. K. Raghavachary discussed the contribution of Pople to the investigation of isodesmic processes in XII International Conference on Computers in Chemical Research and Education held in Pune in 1998.
15. Szabo, A.; Ostlund, N. S. Modem Qantum Chemistry; McGraw-Hill: New York, 1989; pp 191-194.
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