Ontology highlight
ABSTRACT:
SUBMITTER: Ling Y
PROVIDER: S-EPMC2730173 | biostudies-literature | 2009 May
REPOSITORIES: biostudies-literature
Journal of the American Chemical Society 20090501 18
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-coordina ...[more]