摘要
利用量子化学从头计算法ＲＨＦ／４—３１Ｇ基组对氢氰酸的硼氢化反应进行了理论研究．ＩＲＣ分析表明：氢氰酸与甲硼烷通过“类四中心”过渡态，直接加成生成产物．排除了甲硼烷直接进攻碳－氮π键，经三中心过渡态生成产物；确定了形成直线型分子复合物，靠分子内氢迁移重排生成产物的可能性．
The ab initio calculations have been performed for the hydroboration reactions of hydrocyahic acid at 4-3 IG basis set levels. The reaction in gas phase is shown to proceed by one step: the addition reaction of hydrocyanic acid with borane proceeds tothe product through a quasi - four - centre transition state. The possibilities of other mechanisms, involving the direct attack on carbon - nitrogen ,π - bonding by borane resulting in a three - centre transition state, and the formation of linear complex and its rearrangement to the product via intramolecular hydrogen migration, have been removed.
出处
《哈尔滨理工大学学报》
CAS
2001年第3期107-109,共3页
Journal of Harbin University of Science and Technology
