6533b852fe1ef96bd12ab5d7

RESEARCH PRODUCT

Ab initio study of the internal rotation potential of p-disilanylbenzene and p-(1,1′,2,2′-tetramethyldisilanyl)benzene

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Abstract We present a detailed ab initio study of the geometrical structure and torsional potential of p -disilanylbenzene and its methyl derivative p -(1,1′,2,2′-tetramethyldisilanyl)benzene. The geometries of the different conformers have been fully optimized at the Hartree-Fock 3-21G ∗ and 6-31G ∗ levels. In all cases, the most stable conformation corresponds to the conformer in which the phenylene group lies in a plane perpendicular to the four silicon atoms. The torsional potential curves calculated using the 3-21G ∗ and 6-31G ∗ basis sets show similar features. In the case of p -(1,1′,2,2′-tetramethyldisilanyl)benzene the interactions between the hydrogen atoms of phenylene and the methyl groups leads to the appearance of a relative minimum when the phenylene group is in the same plane as that of the silicon atoms.