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

Wann DA, Gronde I, Foerster T, Hayes SA, Masters SL, Robertson HE, Mitzel NW, Rankin DWH (2008)
DALTON TRANSACTIONS (29): 3817-3823.

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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 degrees 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 center dot center dot center dot N interaction.
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Wann DA, Gronde I, Foerster T, et al. Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases. DALTON TRANSACTIONS. 2008;(29):3817-3823.
Wann, D. A., Gronde, I., Foerster, T., Hayes, S. A., Masters, S. L., Robertson, H. E., Mitzel, N. W., et al. (2008). Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases. DALTON TRANSACTIONS(29), 3817-3823.
Wann, D. A., Gronde, I., Foerster, T., Hayes, S. A., Masters, S. L., Robertson, H. E., Mitzel, N. W., and Rankin, D. W. H. (2008). Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases. DALTON TRANSACTIONS, 3817-3823.
Wann, D.A., et al., 2008. Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases. DALTON TRANSACTIONS, (29), p 3817-3823.
D.A. Wann, et al., “Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases”, DALTON TRANSACTIONS, 2008, pp. 3817-3823.
Wann, D.A., Gronde, I., Foerster, T., Hayes, S.A., Masters, S.L., Robertson, H.E., Mitzel, N.W., Rankin, D.W.H.: Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases. DALTON TRANSACTIONS. 3817-3823 (2008).
Wann, Derek A., Gronde, Ingo, Foerster, Thomas, Hayes, Stuart A., Masters, Sarah L., Robertson, Heather E., Mitzel, Norbert W., and Rankin, David W. H. “Highly asymmetric coordination of trimethylsilyl groups to tetrazole and triazole rings: an experimental and computational study in gaseous and crystalline phases”. DALTON TRANSACTIONS 29 (2008): 3817-3823.
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