Theoretical study on the insertion reactions of the germylenoid H2GeClMgCl with RH (R = F, OH, NH2)

The insertion reactions of the germylenoid H2GeClMgCl with RH (R = F, OH, NH2) have been studied by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G(d, p) level of theory. The calculated results indicate that all the mechanisms of the three insertion reactions are identical to each other. The QCISD/6-311++G(d, p)//B3LYP/6-311+G(d, p) calculated potential energy barriers for the three insertion reactions of R = F, OH, and NH2 are 164.62, 193.30, and 200.73 kJ mol(-1), and the reaction energies for the three reactions are -57.46, -35.65, and -22.22 kJ mol(-1), respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F > H-OH > H-NH2. In THF solvent the insertion reactions get more difficult than in gas phase.