钒邻苯二酚双齿配合物从头算研究

Ab initio STUDY OF VANADIUM CATECHOLATE BIDENTATE COMPLEXES

运用Ｇａｕｓｓｉａｎ９４Ｗ量子化学程序包，采用ＬａｎＬ２ＤＺ基组，对钒邻苯二酚双齿配合物结构单元Ｖ（ｃａｔ）３ｎ－（ｎ＝１，２）进行从头算研究。探讨这些配合物的稳定性、分子轨道能量、原子净电荷布居规律以及处于前沿的一些分子轨道的组成特征，为过渡金属双齿配合物的合成、分子组装及其在酶和蛋白质中的活性部位研究提供理论参考。

The investigation of vanadium catecholate bidentate complexes V(cat) 3 n- (H 2cat=catelchol, o HOC 6H 4OH, n =1,2) as structural unit have been performed for ab initio calculation, applying Gaussian 94W software package and taking LanL2DZ basis set. The stabilities of the complexes, the energies of the molecular orbitals, the population regularities of the atomic net charges and the composition characteristics of some frontier molecular orbitals have been discussed. Some results obtained may be useful as theoretical references for the synthesis of the transition metal bidentate complexes, the molecular assembly analysis and the study of the active site in the enzymes and proteins, etc. [WT5”HZ]