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Density functional theory investigation of Cu(I)- and Cu(II)-curumin complexes

Addicoat, Matthew; Metha, Gregory; Kee, Tak W

Description

Density functional theory is used to obtain the lowest energy geometries of bis-aqua curcumin complexes and bis-curcumin complexes of Cu(I) and Cu(II). Three conformations of curcumin, obtained by rotation of the substituted aromatic groups, were considered in each case. Steric repulsion, due to the methoxy-methoxy interactions, was found to be an important factor in determining the lowest energy conformer of Cu(II)(curcumin)2 but was less important for the Cu(I) analog. Using a sufficiently...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/61025
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21631

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