类卡宾H_2C=CLiF的构型及其异构化

Structures and Isomerizations of Carbenoid H_2C=CLiF

本文用解析梯度和 RHF/STO-3G 方法研究了锂卤类卡宾 H_2C=CLiF 势能面的主要特征,得到了四种平衡构型及其异构化的过渡态构型.平衡构型的能量按三元环构型、四元环构型、σ-配合物构型和 p-配合物构型的顺序递增.文中分析了各构型的特点,给出了偶极矩、电荷分布和前线分子轨道,并对该类卡宾的化学反应性质进行了讨论.

The main characters of the potential energy surface of carbenoid H_2C=CLiF havebeen studied by RHF/STO-3G gradient method.Four equilibrium states and theirisomerization transition states are located.Energies of the equilibrium structures arein the order of 1(in 3-membered ring form)<3(in 4-membered ring form)<2(σ-complex)<4(p-complex).1 is predicted to be the form in which H_2C=CLiF exsistsand takes part in reactions.The dipole moments,Mulliken populations and frontiermolecular orbitals are also given and analyzed.