The insertion reactions of the germylenoid H2GeLiF with CH3X (X = F, Cl, Br)

The insertion reactions of the germylenoid H2GeLiF with CH3X (X = F, Cl, Br) were studied for the first time by using the DFT B3LYP and QCISD methods. The theoretical calculations predicted that along the potential energy surface, there are one precursor complex, one transition state, and one intermediate which connect the reactants and the products. The elucidations of the mechanism of these insertion reactions provide a new reaction mode of germanium–carbon bond formation.

Graphical abstractThe insertion reactions of the germylenoid H2GeLiF with CH3X (X = F, Cl, Br) were studied for the first time by using the DFT B3LYP and QCISD methods.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The insertion reactions of H2GeLiF with CH3X (X = F, Cl, Br) were studied. ► The structures and energies of all stationary points were calculated. ► In C6H12 solvent the insertion reactions get easier than in gas phase. ► The work provide a new reaction mode of germanium–carbon bond formation.