Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (02): 309-314.doi: 10.3866/PKU.WHXB20110202

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

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