钒(Ⅴ)巯基苯酚双齿配合物从头算研究

The Study on Vanadium o -Mercaptophenolate Bidentate Complexes with ab initio Calculation

运用Ｇ９４Ｗ量子化学程序包，采用ＬＡＮＬ２ＤＺ基组，对钒与Ｈ２ｍｐ（ｏ－巯基苯酚）形成的双齿配合物结构单元Ｖ（ｍｐ）３ｎ－（ｍｐ＝ＯＣ６Ｈ４Ｓ２－，ｎ＝１，２）进行从头算研究．探讨这些配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征等，为过渡金属双齿配合物的合成、分子组装分析及其在酶和蛋白质中的活性部位研究提供理论参考．

The study on vanadium 1,2-bidentate complexes V(mp) 3 n- (H 2mp= o -mercaptophenol, o -HSC 6H 4OH, n =1,2) as building blocks has been performed, with ab initio calculation by means of G94W package and taking LANL2DZ basis set.The stabilities of the complexes, some frontier molecular orbital energies , the populations of the atomic net charges in these complexes and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as references for the synthesis of the transition metal 1,2-bidentate complexes , the analysis of the molecular assembly and the study of the active site of the complexes as building blocks in the enzymes and proteins,etc.