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Models for Nonheme Iron Intermediates: Structural Basis for Tuning the Spin States of Fe(TPA) Complexes

✍ Scribed by Zang, Yan; Kim, Jinheung; Dong, Yanhong; Wilkinson, Elizabeth C.; Appelman, Evan H.; Que, Lawrence

Book ID
111654703
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
390 KB
Volume
119
Category
Article
ISSN
0002-7863

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## Abstract The local density approximation and a range of nonhybrid gradient corrected density functionals (PW91, BLYP, PBE, revPBE, RPBE) have been assessed with respect to the prediction of geometries and spin‐state energy preferences for a range of homoleptic Fe(II)L~6~ and Fe(III)L~6~ complexe