Theoretical investigation on H2 elimination reactions of germylenoid H2GeLiF with RH (R=F, OH, and NH2)

Abstract: The H2 elimination reactions of the germylenoid H2GeLiF with RH (R=F, OH, NH2) have been studied by 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–F>H–OH>H–NH2. In THF solvent the H2 elimination reactions get more difficult than in gas phase. Compared with the insertion reactions of H2GeLiF with RH (R=F, OH, NH2), the H2 elimination reactions have the lower activation barriers and should be more favorable. [Copyright &y& Elsevier]