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On the Structure and Spin States of Fe(III)-EDDHA Complexes

✍ Scribed by Gómez-Gallego, Mar; Fernández, Israel; Pellico, Daniel; Gutiérrez, Ángel; Sierra, Miguel A.; Lucena, Juan J.

Book ID
127363779
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
284 KB
Volume
45
Category
Article
ISSN
0020-1669

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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