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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

Johnston, B. and Mitzel, N.W. and Rankin, D.W.H. and Robertson, H.E. and Rüdinger, C. and Schmidbaur, H. (2005) 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. Dalton Transactions, 13. pp. 2292-2299. ISSN 1472-7773

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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)°.

    Item type: Article
    ID code: 10627
    Keywords: Crystal structure data , X-ray crystallography, Pharmacy and materia medica
    Subjects: Medicine > Pharmacy and materia medica
    Department: Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
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      Depositing user: Strathprints Administrator
      Date Deposited: 28 Jun 2011 10:41
      Last modified: 23 Mar 2012 09:46
      URI: http://strathprints.strath.ac.uk/id/eprint/10627

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