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Hyperfine Shifts in Low-Spin Iron(III) Hemes: A Ligand Field Analysis

✍ Scribed by Ivano Bertini; Claudio Luchinat; Giacomo Parigi

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 388 KB
Volume: 2000
Category: Article
ISSN: 1434-1948
DOI: 10.1002/1099-0682(200012)2000:12<2473::aid-ejic2473>3.0.co;2-c

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✦ Synopsis

The hyperfine shifts of heme nuclei in low-spin iron(III) porphyrins of known geometry are predicted from: (i) a ligand field analysis, and (ii) the Kurland and McGarvey theory (R. J. Kurland, B. R. McGarvey, J. Magn. Reson. 1970, 2, 286-301). The ligand field parameters are optimized to reproduce the experimentally available g values and magnetic susceptibility anisotropy, the latter being obtained from the analysis of pseudo-contact shifts. Simple known geometric relationships (I.

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