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A Density Functional Theory Study of the Topology of the Charge Density of Complexes of 8-Hydroxyquinoline with Mn(III), Fe(III), and Co(III)

✍ Scribed by Murgich, Juan; Franco, Héctor J.

Book ID: 125483825
Publisher: American Chemical Society
Year: 2009
Tongue: English
Weight: 900 KB
Volume: 113
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp9003054

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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