物理化学学报 >> 2011, Vol. 27 >> Issue (02): 309-314.doi: 10.3866/PKU.WHXB20110202

理论与计算化学 上一篇    下一篇

(+)-儿茶素金属配合物的结构、红外光谱和反应活性

王晓巍, 蒋刚, 杜际广   

  1. 四川大学原子与分子物理研究所, 成都 610065
  • 收稿日期:2010-10-12 修回日期:2010-11-21 发布日期:2011-01-25
  • 通讯作者: 蒋刚 E-mail:gjiang@scu.edu.cn

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

WANG Xiao-Wei, JIANG Gang, DU Ji-Guang   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China
  • Received:2010-10-12 Revised:2010-11-21 Published:2011-01-25
  • Contact: JIANG Gang E-mail:gjiang@scu.edu.cn

摘要:

用密度泛函理论(DFT)B3LYP方法, 对非金属原子和金属原子分别采用6-311+G(d,p)基组和LANL2DZ基组, 计算并分析了(+)-儿茶素(Cc, C15H14O6)及其与金属形成的配合物分子(M-Cc, M=Ca, Zn, Cd, Cu, Al, Cr)的几何构型、红外光谱和反应活性的异同. 计算结果表明, M-Cc的分子结构、红外光谱与反应活性均不同于其前体Cc. 形成金属配合物后, 取代基团及结构的改变使得红外光谱有所差异. 前线分子轨道及概念DFT指数计算结果显示, 一些M-Cc体系的反应活性要强于Cc单体. 金属离子的不同使得配合物的各指数有所差异. 这些结果将为进一步认识(+)-儿茶素及其相关化合物的结构、红外光谱和反应活性提供有益启示.

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

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

MSC2000: 

  • O641