G2(MP2) Investigation of Alane-[X(CH3)3]- (X = C, Si, and Ge) and Alane-Y(CH3)3 (Y = N, P, and As) Interactions

2001

Alane-[X(CH3)3]- (X = C, Si, and Ge) and alane-Y(CH3)3 (Y = N, P, and As) have been investigated as donor−acceptor complex types at the G2(MP2) level of theory. The results show that the anionic complexes are more stable than the neutral ones. They show also that this stability decreases when going from carbon to germanium for [H3AlX(CH3)3]- complexes and from nitrogen to arsenic for H3AlY(CH3)3 complexes. The interaction diagrams prove that the evolution of complexation energy depends on the coordination mode. In fact, it is a result of two interaction types:  interaction between “a1” symmetry fragment molecular orbital (stabilizing) and interactions between “e” symmetry fragment molecular…