The silicon analog of benzene–hexasilabenzene (Si6H6)

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Abstract
Ab initio molecular electronic structure theory has been applied to the D6h‐ symmetry isomer of Si6H6. Self‐consistent‐field (SCF) theory has been applied in conjunction with double zeta (DZ) and double zeta plus silicon 3d (DZ+d) basis sets. The DZ+d basis set may be designated Si(11s 7p 1d/6s 4p 1d), H (4s/2s). The structure of hexasilabenzene is predicted to be: re(Si–Si) =2.223 Å, re(Si–H) =1.476 Å (DZ SCF); re(Si–Si) =2.205 Å, re(Si–H) =1.463 Å (DZ+d SCF). Vibrational frequencies have been predicted at the DZ SCF level, at which the DZ SCF structure is a true minimum. However, the lowest vibrational frequency is predicted to be only 10 cm−1.