Density functional theory investigation of Cu(I)- and Cu(II)-curumin complexes
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]
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|Source:||Journal of Computational Chemistry|
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