The experimental gas-phase structures of 1,3,5-trisilylbenzene and hexasilylbenzene and the theoretical structures of all benzenes with three or more silyl substituents

B. Johnston, N.W. Mitzel, D.W.H. Rankin, H.E. Robertson, C. Rüdinger, H. Schmidbaur

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Abstract

The structures of 1,3,5-trisilylbenzene and hexasilylbenzene in the gas phase have been determined by electron diffraction, and that of 1,3,5-trisilylbenzene by X-ray crystallography. The structures of three trisilylbenzene isomers, three tetrasilylbenzenes, pentasilylbenzene and hexasilylbenzene have been computed, ab initio and using Density Functional Theory, at levels up to MP2/6-31G*. The primary effect of silyl substituents is to narrow the ring angle at the substituted carbon atoms. Steric interactions between silyl groups on neighbouring carbon atoms lead first to displacement of these groups away from one another, and then to displacement out of the ring plane, with alternate groups moving to opposite sides of the ring. In the extreme example, hexasilylbenzene, the SiCCSi dihedral angle is 17.8(8)°.



Original languageEnglish
Pages (from-to)2292-2299
Number of pages8
JournalDalton Transactions
Volume13
DOIs
Publication statusPublished - 2005

Keywords

  • Crystal structure data
  • X-ray crystallography

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