Ab initio study of hydride abstraction reaction in the Mg+–NH2CH3 complex

The hydride abstraction reaction in the Mg+–NH2CH3 complex has been investigated by using the DFT and MP2 methods. Two local minima and two transition states have been found along the reaction pathway. Accompanied with IRC calculations, the reaction is revealed to be a three-step process, i.e., a hydrogen-migration process followed by a charge-transfer process and a nonreactive-dissociation process. On the basis of single-point calculations using CCSD(T) in conjunction with 6-311++G(d, pd) basis set with the geometries optimized at B3LYP/6-311++G** with zero point energy (ZPE) corrections, the reaction energies for all the steps are predicted.