(+)-儿茶素金属配合物的结构、红外光谱和反应活性

doi:10.3866/PKU.WHXB20110202

Abstract

Abstract:

We investigated the structures, infrared spectra, and reactivities of (+)-catechin (Cc, C₁₅H₁₄O₆) and its metal complexes (M-Cc, M=Ca, Zn, Cd, Cu, Al, Cr) using density functional theory (DFT) with the B3LYP functional and the 6-311+G(d,p) basis set for non-metallic elements and the LANL2DZ basis set for metals. The results showed that the M-Cc complexes were structurally and spectroscopically different from their precursor (Cc). The frontier molecular orbitals and conceptual density functional theory descriptors imply that some of the M-Cc systems tend to be more active than the Cc monomer. Different metal complexes were found to have different values for the indices. These results are helpful in understanding the studied properties of (+)-catechin and other metallic compounds.

Key words: (+)-Catechin, Metal complex, Reactivity, Conceptual density functional theory, Infrared spectrum

WANG Xiao-Wei, JIANG Gang, DU Ji-Guang. Structures, Infrared Spectra and Reactivities of (+)-Catechin Metal Complexes[J].Acta Phys. -Chim. Sin., 2011, 27(02): 309-314.

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Structures, Infrared Spectra and Reactivities of (+)-Catechin Metal Complexes

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