无机不饱和类烯H~2NBLiF的构型及异构化反应的理论研究

用HF/D95^*^*解析梯度方法研究了无机不饱和类烯H~2NBLiF的结构,共得到4个平衡构型和3个异构化反应的过渡态构型。动力学分析表明,其中两种平衡构型是它们存在和参加化学反应的基本构型。分析了各平衡构型的结构特点及稳定性,给出了各构型的Mulliken集居数,并简单讨论了两种基本构型的化学活性。

Theoretical studies of the structures and isomerization of inorganic unsaturated fragments H~2NBLiF

Structures of inorganic unsaturated fragments H2NBLiF have been examined in detail by ab initio method at HF/D95* * level. Four equilibrium geometries of H2NBLiF and three transition states for the isomerization between the four geometries are obtained. The kinetic analysis indicates that two of the four equilibrium geometries are the basic ones in which these compounds exist and react. The characteristics and stability of the involved geometries are analyzed in terms of the Mulliken populations. Chemical activities for the two basic geometries are also briefly discussed.