Ab initio study of lithochlorosilylenoid H 2 SiLiCl

The structures of lithochlorosilylenoid H 2 SiLiCl have been studied by RHF/STO‐3G gradient method. Four equilibrium states and three isomerization transition states are located. The calculation shows that the structure with three‐membered ring is the most stable one and the stability of the equilibrium structures is in the order of three‐membered ring > p ‐complex>σ‐complex>tetrahedron. The dipole moments, Mülliken populations, frontier molecular orbitals and peculiarities of various structures are also given and analyzed.