[Rh(DIPHOS)(MAC)]^+结构优化的量子化学方法研究  

The geometry optmizations of [Rh(DIPHOS)(MAC)]^+ complex with quantum chemistry

作　　者：李西平[1] 陈秀敏[1] 刘有德[2] 

机构地区：[1]昆明理工大学理学院,云南昆明650093 [2]云南师范大学,云南昆明650092

出　　处：《云南大学学报（自然科学版）》2004年第2期154-158,共5页Journal of Yunnan University(Natural Sciences Edition)

基　　金：云南省自然科学基金资助项目(B002M);云南省教育厅科学研究基金资助项目(0111058).

摘　　要：采用相对论赝势abinitio从头算及密度泛函B3LYP方法,对[Rh(DIPHOS)(MAC)]+络合物的结构进行了优化,并将采用不同方法和基组的优化结果与X射线衍射实验数据对照.结果表明用量子化学方法,优化含金属重原子的较大体系中间态的结构是方便可行的.B3LYP方法能改善与Rh有关的结构参数,对P原子加极化d函数还能改善P-Rh键长.The relativistic pseudopotential ab initio calculation and the density fanctional theory(B3LYP)were separately used to perform the geometry optimizations for the cationic [Rh(DIPHOS)(MAC)]^+ complex.The geometry optimized conformed perfectly to the data of x-ray diffraction in the different basis sets and methods.The results show these calculation methods can be used in the optimization of the larger intermediates including heavy metal.The B3LYP method can improve the geometry parameters in relationship with Rh.P-Rh bond lengths also are improved when increasing a d-polarization function to the basis set of P atoms.

关 键 词：B3LYP [Rh(D1PH06)(MAC)]^+ 结构优化 中间态 量子化学 手性金属络合物催化剂 

分 类 号：TQ426.92[化学工程] O641.121[理学—物理化学]