TY - JOUR
T1 - Mössbauer, NMR, geometric, and electronic properties in S = 3/2 Iron porphyrins
AU - Ling, Yan
AU - Zhang, Yong
PY - 2009/5/13
Y1 - 2009/5/13
N2 - 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 c2. The 57Fe M e ssbauer 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 M e ssbauer 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.
AB - 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 c2. The 57Fe M e ssbauer 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 M e ssbauer 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.
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U2 - 10.1021/ja9006723
DO - 10.1021/ja9006723
M3 - Article
C2 - 19415933
AN - SCOPUS:70149106130
SN - 0002-7863
VL - 131
SP - 6386
EP - 6388
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 18
ER -