Hexasilabenzene (Si6H6). Is the benzene-like D6h structure stable?

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Abstract
A b i n i t i o 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 D 6h 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 D 3d symmetry is proposed for hexasilabenzene. The preference of D 3d over D 6h is explained in terms of some ‘‘multiradical’’ character of the skeletal bonding (i.e., the antiferromagnetic‐like localization of electrons onto each Si).