茂金属配合物{o“非汉字符号”-[OPh(CO_(2))(R)]Zr(C_(5)H_(4)SiMe_(3))_(2)}(R:NO_(2),CN,Ph,OH,Me)的电子结构研究

Study on Electronic Structures of Zirconocenes{o-[OPh(CO_(2))(R)]Zr(Me_(3)SiC_(5)H_(4))_(2)}(R:NO_(2),CN,Ph,OH,Me)

运用G98W,采用STO 3G基组,对茂金属配合物{o[OPh(CO_(2))(R)]Zr(C5H4SiMe3)2}(R:(1).NO2,(2).CN,(3).Ph,(4).OH,(5).Me)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。

Electronic structures and pr op erties of zirconocenes{o-[OPh(CO_(2))(R)]Zr(C_(5)H_(4)SiMe_(3))_(2)}[R:(1).NO_(2),(2).CN,(3).Ph,(4).OH,(5)]has been calculated by means of G98W pac kage and with STO-3G basis set.The stabilities of the complexes,some of frontie r molecular orbital energies,the populations of the atomic net charges in these complexes and the composition characteristics of some frontier molecular orbits have been investigated.Some results obtained may be useful as references for cat alytic system.