Theoretical studies of the structures and isomerization of inorganic unsaturated fragments H2NBLiF

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 f our geometries are obtained. The kinetic analysis indicates that two of the four equilibrium geometries are the basic ones in which these compounds ex ist 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.