Solvent effect on the structures and isomerization of germylenoid GeH2LiF

The structures and the solvent effect in different solvents of the germylenoid GeH2LiF have been calculated at the B3LYP/6-311++G (2d, 2p) level. We obtain four kinds of equilibriums in the gas phase, which differ from that reported in references. Meanwhile, we find a new structure in the solutions. The effect of solvent polarity on the above equilibrium has been studied using the polarized continuum model (PCM). The solvent polarity exerts a reasonable effect on decreasing the total energy. The transition state for the isomerization has been fully characterized and the intrinsic reaction coordinate (IRC) calculations for the tautomeric reactions are performed simultaneously.