硼氢化反应机理Ⅲ:HCN+BH_3反应过渡态的微扰分子轨道理论分析  

Reaction Mechanism of HydroborationⅢ:Quantitative Perturbational Molecular Orbital Analysisof Ab Initio SCF-MO Wave Functions of the HCH+BH3

作　　者：崔瑞海[1,2] 赵成大 王荣顺[1,2] 

机构地区：[1]哈尔滨师范专科学校 [2]东北师范大学化学系

出　　处：《分子科学学报》1998年第2期28-32,共5页Journal of Molecular Science

摘　　要：在ＲＨＦ／４３１Ｇ基础上对氢氰酸硼氢化反应做了量子化学从头计算，借助微扰分子轨道理论，分析了该反应过渡态中前线分子轨道的性质．计算及分析表明：在过渡态形成过程中，仅仅考虑反应物分子间的ＨＯＭＯ－ＬＵＭＯ是不够的，ＨＯＭＯ－ＨＯＭＯ相互作用也起重要的作用．The transition state for the reaction of hydrocyanic acid with borane is calculated at the restricted SCF level by using the 4-31G basis set. Forntier molecular orbital analysis by perturbation molecular orbital theory for the transition state reveals their HOMO to be formed from both HOMO-LUMO and HOMO-HOMO interactions. The transtion state is not solely dominated by a HOMO-LUMO interaction; the HOMO-HOMO interaction also play a major role.

关 键 词：氢氰酸 硼氢化反应 前线分子轨道 过渡态 

分 类 号：O641.121[理学—物理化学]