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。 Ab initio calculations were performed on the vanadium catechol bidentate structure units V (cat) 3n- (n = 1,2) using the Gaussian 94W quantum chemistry package using the LanL2DZ basis set. The stability of these complexes, molecular orbital energies, the law of the atomic net charge and the compositional features of some molecular orbital at the front are discussed. The synthesis, molecular assembly and their activities in enzymes and proteins of transition metal bidentate complexes Site research to provide a theoretical reference.