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Hyperfine Shifts of the 13 C‐NMR. in Protoporphyrin IX Iron (III) Dicyanide and Deuteroporphyrin IX Iron (III) Dicyanide
Author(s) -
Wüthrich Kurt,
Baumann Rudolf
Publication year - 1974
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19740570208
Subject(s) - chemistry , porphyrin , protoporphyrin ix , unpaired electron , hyperconjugation , hyperfine structure , crystallography , chemical shift , molecule , stereochemistry , photochemistry , organic chemistry , physics , photodynamic therapy , quantum mechanics
The 13 C‐NMR. in Zn(II) (Protoporphyrin IX), Fe(III) (Protoporphrin IX) (CN) 2 , Zn(II) (Deuteroporphyrin IX dimethylester), and Fe(III) (Deuteroporphyrin IX) (CN) 2 have been identified, and the 13 C hyperfine shifts in the iron complexes evaluated. In a partial analysis of these data the parameters Q CCH 3H , Q CCH H , and Q C′CH C , which characterize the isotropic coupling through hyperconjugation between the 1 H and 13 C nuclei of the porphyrin side chains and the unpaired electron spin density on the aromatic ring carbon atoms, have been re‐examined. This paper is part of an investigation of the electronic states in low spin ferric hemes and hemoproteins, and the relations between the electronic structures and the biological roles of these molecules.