Theoretical study on the insertion reactions of the germylenoid H 2 GeClMgCl with RH (R = F, OH, NH 2 )

The insertion reactions of the germylenoid H 2 GeClMgCl with RH (R = F, OH, NH 2 ) 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 NH 2 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-NH 2 . In THF solvent the insertion reactions get more difficult than in gas phase.