论文部分内容阅读
运用G98W ,采用STO 3G基组 ,对茂金属配合物 { (Me3SiC5H4 ) 2 Zr[o (OPhCO2 ) ] }和芳基氯代衍生物进行从头算研究 ,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 ,为催化剂设计和催化活性研究提供理论参考。
The ab initio study on the metallocene complexes {(Me3SiC5H4) 2Zr [o (OPhCO2)]} and aryl chlorinated derivatives was carried out by using G98W and STO 3G groups to investigate the stability of the structural units of these complexes. Orbital energy, the law of the atomic net charge, as well as the compositional features of some frontier molecular orbital, which provide a theoretical reference for the design of catalysts and catalytic activity.