Theoretical prediction on H2 elimination reactions of H2GeLiF with RH (R = Cl, SH, and PH2)

The H2 elimination reactions of H2GeLiF with RH (R = Cl, SH, PH2) have been studied using the DFT B3LYP and QCISD methods. The calculated results indicate that all the mechanisms of the three reactions are identical to each other and under the same condition the H2 elimination reactions should occur easily in the order of H-Cl > H-SH > H-PH2. The solvent effects on the H2 elimination reactions were also calculated and it was found that the larger the dielectric constant, the easier the H2 elimination reactions. Compared with the insertion reactions of H2GeLiF with RH (R = Cl, SH, PH2), the H2 elimination reactions have the lower activation barriers and should be more favorable.