摘要
运用G98W程序,采用Lanl2dz基组,对茂金属配合物[(Me5Si2C5H4)MoBz(CO)3]进行从头算研究,探讨配合物结构单元的稳定性、分子轨道能量、原子电荷布居规律,以及一些前沿分子轨道的组成特征等,结果表明,标题配合物结构在能量上是较稳定的,作为结构单元而存在。对标题配合物的振动基频进行了与实测红外光谱对比,归属了它们的振动频率,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。
Electronic structures and properties of metallocene[ （ Me5Si2C5H4 ）MoBz（CO） 3] has been calculated by means of G98W package and taking Lanl2dz basis set. The stabilities of the complexes,some of frontier molecular orbital energies, the populations of the atomic net charges in the complex and the composition characteristics of some frontier molecular orbitals have been investigated. The results show that the structure units of the title complex are energetically stable and they may exist as building blocks. Some results obtained may be useful as references for the synthesis of metallocene complexes,the analysis of the molecular assembly. In this study, ab initio calculation of vibration spectrum of the title complexes has been performed, comparsion with the experimental results,we succeed in assignment of normal modes of the fundamental frequency of the complexes. We have also scaled theoretical frequencies empirically.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第9期767-770,共4页
Computers and Applied Chemistry
基金
湖南省自然科学基金(OOJJY2010)湖南省教育厅重点(00A004)资助项目
关键词
茂金属配合物
从头计算
电子结构
振动光谱
metallocene, ab initio, electronic structure, vibration spectroscopy
