Theoretical studies of carbenes and carbenoids: 2. Structures and isomerizations of carbenoid H2CCLiF

The vinylidene carbenoid H₂C?CLiF is studied with RHF/STO-3G gradient method”. Four equilibrium states and their isomerization transition states are obtained. The lowest energy structure 1 should be detectable in the experiment. That Li and F lie at the same side of C?C bond is a remarkable feature of 1. The dipole moments, Mulliken populations and frontier molecular Orbitals are also given and analyzed.