Iterative extended Hückel studies of some pyridine-Fe(II)-porphin complexes |
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| Authors: | Laura Eisenstein Donald R. Franceschetti Kwok L. Yip |
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| Affiliation: | (1) Department of Physics, University of Illinois at Urbana-Champaign, 61801 Urbana, Illinois, USA;(2) Department of Physics and Astronomy, University of North Carolina, 27514 Chapel Hill, North Carolina, USA;(3) Department of Physics and Materials Research Laboratory, University of Illinois at Urbana-Champaign, 61801 Urbana, Illinois, USA;(4) Present address: Xerox Corporation, Xerox Square 128, 14644 Rochester, New York, USA |
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| Abstract: | Iterative extended Hückel self-consistent charge calculations were performed for a number of conformations of Fe(II) porphin, a pyridine complex of Fe(II) porphin, and a pyridine-Fe(II)-porphin CO complex. For Fe(II) porphin, spin zero and spin 2 states were found to have their energy minimum in a planar conformation. Addition of the pyridine ligand results in an out-of-plane minimum energy conformation in the spin 2 case. Ligand bond formation is readily interpreted in terms of conventional chemical bonding theory. An energy-bond length curve was obtained for CO binding to pyridine-Fe(II)-porphin and found to be qualitatively reasonable. |
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| Keywords: | Fe(II) porphin Heme CO-heme complex |
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