Title

Mössbauer, NMR, Geometric, and Electronic Properties in S=3/2 Iron Porphyrins

Document Type

Article

Publication Date

5-13-2009

Department

Chemistry and Biochemistry

School

Mathematics and Natural Sciences

Abstract

Iron porphyrins with the intermediate spin S = 3/2 or admixed with S = 5/2 or 1/2 are models for a number of heme protein systems, including cytochromes c′. The 57Fe Mössbauer quadrupole splittings and 1H and 13C NMR chemical shifts have been found to be useful probes of their electronic states. We present the results of the first successful quantum chemical calculations of the Mössbauer and NMR properties in various S = 3/2 iron porphyrin complexes, covering four-, five-, and six-coordinate states and three commonly seen porphyrin conformations: planar, ruffled, and saddled. Several interesting correlations among these useful experimental spectroscopic probes and geometric and electronic properties were discovered. These results should facilitate future investigations of related heme proteins and model systems.

Publication Title

Journal of the American Chemical Society

Volume

131

Issue

18

First Page

6386

Last Page

6388

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