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Issue 13, 2005
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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

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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)°.

Graphical abstract: 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

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Publication details

The article was received on 11 Mar 2005, accepted on 10 May 2005 and first published on 25 May 2005


Article type: Paper
DOI: 10.1039/B503637B
Citation: Dalton Trans., 2005,0, 2292-2299
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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

    B. F. Johnston, N. W. Mitzel, D. W. H. Rankin, H. E. Robertson, C. Rüdinger and H. Schmidbaur, Dalton Trans., 2005, 0, 2292
    DOI: 10.1039/B503637B

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