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• W2040776783 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 (57)Fe Mossbauer quadrupole splittings and (1)H and (13)C 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." @default.
• W2040776783 created "2016-06-24" @default.
• W2040776783 creator A5056040956 @default.
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• W2040776783 date "2009-04-20" @default.
• W2040776783 modified "2023-09-27" @default.
• W2040776783 title "Mössbauer, NMR, Geometric, and Electronic Properties in <i>S</i> = ³/₂ Iron Porphyrins" @default.
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• W2040776783 doi "https://doi.org/10.1021/ja9006723" @default.
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