Novel formation of silicon–germanium bond: Insertion reactions of H2SiLiF with GeH3X (X = F, Cl, Br)

• The insertion reactions of H2SiLiF with GeH3X (X = F, Cl, Br) were studied.
• The structures and energies of all stationary points were calculated.
• The insertion reactions occur more easily with the raising of dielectric constant of the solvents.
• The work provides a new reaction mode of silicon–germanium bond formation.

A combined density functional and ab initio quantum chemical study of the insertion reactions of the silylenoid H2SiLiF with GeH3X (X = F, Cl, Br) were carried out. The geometries of all the stationary points for the reactions were optimized using the DFT B3LYP method and then the QCISD method was used to calculate the single-point energies. The results indicated that, there were one precursor complex (Q), one transition state (TS), and one intermediate (IM) which connected the reactants and the products along the potential energy surface. The elucidations of the mechanism of these insertion reactions provided a new reaction mode of silicon–germanium bond formation.

The insertion reactions of H2SiLiF with GeH3X (X = F, Cl, Br) were studied for the first time using the DFT B3LYP and QCISD methods.Figure optionsDownload as PowerPoint slide