S. Nagase, H. Teramae, T. Kudo
Apr 15, 1987
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Journal
Journal of Chemical Physics
Abstract
Ab initio molecular orbital theory has been applied to the structure of hexasilabenzene (Si6H6), the silicon analog of benzene (C6H6). The minimum energy structure is calculated to be planar with D6h symmetry, as in the case of benzene, with flexible basis sets at the Hartree–Fock level of theory. Through the estimation of a significant effect of electron correlation, however, a chair‐like puckered structure of D3d symmetry is proposed for hexasilabenzene. The preference of D3d over D6h is explained in terms of some ‘‘multiradical’’ character of the skeletal bonding (i.e., the antiferromagnetic‐like localization of electrons onto each Si).