(＋)-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

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.

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.