The formation and the presence of hypervalent Si in the electron donor-acceptor com- plex H_3N·SiH_3 Cl have been investigated by ab initio calculation. The results show that there is a 0.707eV decrease of energy...The formation and the presence of hypervalent Si in the electron donor-acceptor com- plex H_3N·SiH_3 Cl have been investigated by ab initio calculation. The results show that there is a 0.707eV decrease of energy when the complex H_3N.SiH_3 Cl is formed from NH_3 and H_3SiCl, the interaction potential between the donor NH_3 and the acceptor H_3SiCl belongs to the Morse type, and the bond angle A(H-Si-Cl) versus bond length d(N-Si) presents a linear relation. The results also show that the interaction is mainly from giving the lone pair electrons in HOMO of NH_3 to LUMO of H_3SiCl, in which the 2P_z of N and the 3d_0 of Si play important role. Bond N-Si is a weak n-σ*type dative one.展开更多
文摘The formation and the presence of hypervalent Si in the electron donor-acceptor com- plex H_3N·SiH_3 Cl have been investigated by ab initio calculation. The results show that there is a 0.707eV decrease of energy when the complex H_3N.SiH_3 Cl is formed from NH_3 and H_3SiCl, the interaction potential between the donor NH_3 and the acceptor H_3SiCl belongs to the Morse type, and the bond angle A(H-Si-Cl) versus bond length d(N-Si) presents a linear relation. The results also show that the interaction is mainly from giving the lone pair electrons in HOMO of NH_3 to LUMO of H_3SiCl, in which the 2P_z of N and the 3d_0 of Si play important role. Bond N-Si is a weak n-σ*type dative one.
