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本文用内禀反应坐标法在 RHF/3—21G 水平上对乙炔—氢化锂分子复合物与氢化锂的加成反应进行了量子化学从头计算研究,结果表明在此加成反应的势能曲线上存在一个由乙炔一氢化锂分子复合物与氢化锂进一步缔合而成的亚稳定的分子复合物状态,并且这个新的分子复合物经单分子重排生成产物的基元过程构成了该反应的定速步骤。根据 RRKM 理论还估算出相应于分子内重排过程的A 因子和活化熵值。前线分子轨道分析表明此加成反应途径上存在着两种三体相互作用形式的转变。
In this paper, the intrinsic reaction coordinate method was used to conduct ab initio quantum chemistry calculations at the RHF / 3-21G level for the addition reaction of acetylene-lithium hydride complexes with lithium hydride. The results show that there exists A state of metastable molecular complex formed by the further association of the lithium acetylene-lithium hydride complex with lithium hydride and the formation of the reaction by the monomeric rearrangement of this new molecular complex Quick steps. According to the RRKM theory, the A factor and activation entropy corresponding to the intramolecular rearrangement process are also estimated. Front-line molecular orbital analysis shows that there are two types of three-body interaction transitions in this addition reaction pathway.