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Oxygen binding to iron porphyrins. An ab initio calculation

✍ Scribed by Dedieu, A.; Rohmer, M. M.; Benard, M.; Veillard, A.


Book ID
126861369
Publisher
American Chemical Society
Year
1976
Tongue
English
Weight
284 KB
Volume
98
Category
Article
ISSN
0002-7863

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## Abstract Minimal‐basis‐set gradient‐SCF calculations on oxomanganese porphyrin chloride in which the oxygen atom bridges a metal‐nitrogen bond (__C~s~__ structure) are reported. In comparison with the earlier reported results of similar calculations on a __C__~4__v__~ structure, a lower energy i