Electronic Properties of Inorganic Benzenes

摘要

The electric properties of C_3Si_3H_6, C_3Ge_3H6, Si_6H+_6, Si_3Ge_3H_6 and Ge_6H_6 have been studied using MNDO, AMI and PM3-type calculations. PM3 was found to give the best description of the electronic structure of these inorganic benzenes. Substituting benzene carbons by silicon or germanium atoms enhances the electric properties of the ring. For instance, the y second-order hyperpolarizability value for Ge_6H_6 is fifty times that of benzene.