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Structural and Electronic Properties of the Heme Cofactors in a Multi-Heme Synthetic Cytochrome †

✍ Scribed by Kalsbeck, William A.; Robertson, Dan E.; Pandey, Ravindra K.; Smith, Kevin M.; Dutton, P. Leslie; Bocian, David F.

Book ID
126803246
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
724 KB
Volume
35
Category
Article
ISSN
0006-2960

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## Abstract The electronic structures of heme __a__ of cytochrome __c__ oxidase in the redox states were studied, using hybrid density functional theory with a polarizable continuum model and a point charge model. We found that the most stable electronic configurations of the d electrons of the Fe