硼氢化反应机理(Ⅱ):HCN+BH_3反应的电荷行为及过渡态的性质  

Reaction Mechanism of Hydroboration (Ⅱ) The Charge Action and the Properties of Transition State for the HCN+BH 3 Reacton

作　　者：崔瑞海[1,2] 王荣顺 赵成大[1,2] 

机构地区：[1]哈尔滨师范专科学校 [2]东北师范大学

出　　处：《分子科学学报》1998年第1期50-54,共5页Journal of Molecular Science

摘　　要：利用量子化学从头计算法ＲＨＦ／４３１Ｇ基组对氢氰酸硼氢化反应中的电子行为和轨道对称性进行了讨论．结果表明：在氢氰酸硼氢化反应中，从表面上看是对称性禁阻的“类四中心”过渡态，实质上是对称性允许的两组四中心三轨道相互作用．The ab initio calculation has been performed for the hydroboration reaction of hydrocyahic acid at 4-31 G basis set. The results indicate that it is two groups of the four-center, three-orbital interaction in a quasi-four-centre transition state for the hydroboration reaction of hydrocyahic acid, which is allowed by orbital symmetry consideration. The possibility of other interaction, involving the direct, concerted four-center interaction of the orbitals of the B H σ bond and the bond of the carbon-nitrogen π-bonding, which is not allowed by orbital symmetry considerations through the orbital symmetry, has been eliminated.

关 键 词：氢氰酸 硼氢化反应 过渡态 内禀反应坐标法 

分 类 号：O643.12[理学—物理化学]