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Issue 29, 2008
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Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

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Abstract

1-Trimethylsilyltetrazole, 1, has been synthesised from chlorotrimethylsilane and tetrazole in the presence of triethylamine as an auxiliary base. The structure of this compound has been determined in the crystalline phase by X-ray diffraction of a crystal grown in situ. The gas-phase structures of 1 and 1-trimethylsilyl-1,2,4-triazole, 2, have been determined by gas-phase electron diffraction (GED). An extensive investigation of these and related compounds by ab initio calculations is also reported. The angles between the rings and the substituents on N were of particular interest. It was found that the calculated difference of 15.5° between the CNSi and NNSi angles in 1 was mostly, but not entirely, an inherent property of the tetrazole ring and not due to a short Si⋯N interaction.

Graphical abstract: Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

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Publication details

The article was received on 25 Feb 2008, accepted on 09 May 2008 and first published on 16 Jun 2008


Article type: Paper
DOI: 10.1039/B803091J
Citation: Dalton Trans., 2008,0, 3817-3823

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    Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases

    D. A. Wann, I. Gronde, T. Foerster, S. A. Hayes, S. L. Masters, H. E. Robertson, N. W. Mitzel and D. W. H. Rankin, Dalton Trans., 2008, 0, 3817
    DOI: 10.1039/B803091J

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