Theoretical studies on the structures and reactivity of stannylenoids Ⅰ. The structures and isomerization of stannylenoid H_2SnLif

摘要

The structures of singlet stannylenoid H_2SnLiF have been examined by ab initio MO theory. Four equilibrium states and three transition states of isomerization reaction are located. The calculation shows that the p-complex 1 is the most stable and experimentally detectable. The other three species, three-membered ring 2, σ-complex 3 and tetrahedron 4, are also local minima on the potential energy surface, but are higher in energy.