Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF

The main characters of the potential energy surface of the methylenelithoflurosilylenoid (H2CSiLiF) are studied by ab initio calculations at the G2(MP2) level. Four equilibrium structures, a p-complex, a three-membered ring, a σ-complex and a silene, and three isomerization transition states are located, and isomerization reaction paths are investigated and confirmed by the intrinsic reaction coordinate (IRC) calculations. The calculations have shown that nonplanar p-complex structure has the lowest energy and should be experimentally detectable among four equilibrium structures of the H2CSiLiF. The silene and σ-complex structures have high energies and are easy to isomerize to the three-membered ring structure with lower energy, but in fact, they will not exist. Also, the structural characteristics and bonding properties of various structures are analyzed in this Letter.