类硼烯HBNaX(X=F,Cl)的构型及异构化反应的理论研究

Theoretical Studies of the Structures andIsomerizations of Fragments HBNaX(X=F,Cl)

用ＲＨＦ／６－３１Ｇ＊解析梯度方法研究了类硼烯ＨＢＮａＦ和ＨＢＮａＣｌ的结构，均得到了３个平衡构型和２个异构化反应的过渡态构型，经动力学分析表明，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集居数和基本构型的前线分子轨道，并讨论了基本构型的反应活性及卤素原子（Ｆ，Ｃｌ）对构型稳定性和基本构型反应活性的影响。

Structures of the fragments HBNaF and HBNaCl have been examined in detail byab initio method at RHF/6-31G level,generating three equilibrium geometries for each frag-ment and two transition states regarding isomerization reactions between the three geometries.The kinetic analysis indicates that both HBNaF and HBNaCl exist and take part in chemicalreactions in the two basic geometries.The characteristics and stability of the involved geometriesare analyzed in terms of the Mulliken populations and the frontier orbitals.Moreover ,thechemical activities of the basic geometries,and effects of the halogen atoms(F,Cl) on the ge-ometry stability and the chemical activities of the basic geometries have also been discussed.