Characterization of electronic structure and properties of a Bis(histidine) heme model complex.

Abstract

Ferric and ferrous hemes, such as those present in electron transfer proteins, often have low-lying spin states that are very close in energy. To explore the relationship between spin state, geometry, and cytochrome electron transfer, we investigate, using density functional theory, the relative energies, electronic structure, and optimized geometries for a… (More)

Topics

Cite this paper

@article{Smith2003CharacterizationOE, title={Characterization of electronic structure and properties of a Bis(histidine) heme model complex.}, author={Dayle M. Smith and Michel Dupuis and Erich R. Vorpagel and Tjerk P. Straatsma}, journal={Journal of the American Chemical Society}, year={2003}, volume={125 9}, pages={2711-7} }