物理化学学报2011，Vol.27Issue(2)：309-314,6.
(+)-儿茶素金属配合物的结构、红外光谱和反应活性
Structures, Infrared Spectra and Reactivities of (+)-Catechin Metal Complexes
王晓巍 1蒋刚 1杜际广1
作者信息
- 1. 四川大学原子与分子物理研究所,成都,610065
- 折叠
摘要
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.关键词
(+)-儿茶素/金属配合物/反应活性/概念密度泛函理论/红外光谱分类
化学化工引用本文复制引用
王晓巍,蒋刚,杜际广..(+)-儿茶素金属配合物的结构、红外光谱和反应活性[J].物理化学学报,2011,27(2):309-314,6.
