Abstract
The conformational energy of the 1-methylsilatrane molecule for sp3 and sp3d hybridization of the silicon atom was calculated. The known data on the structure of the atrane portion of the molecule are in good agreement with the results of the calculation for sp3d hybridization and differ radically from the results of the calculation for sp3 hybridization of the silicon atom. The conformational factors constitute a considerable contribution (11.4 kcal/mole) to the forced change in the hybridization of the silicon atom. An analysis of the dependence of the energy of the 1-methylsilatrane molecule on the distance between the Si and N atoms shows that a stable exo form, isolated to any extent by a considerable conformational barrier from the real structure with an Si←N transannular interaction, does not exist.
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See [1] for communication XXXIV.
Translated from Khimiya Geterotsiklicheskikh Soedinenii. No. 5, pp. 613–617, May, 1974.
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Voronkov, M.G., Keiko, V.V., Sidorkin, V.F. et al. Atranes. Chem Heterocycl Compd 10, 531–534 (1974). https://doi.org/10.1007/BF00471320
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DOI: https://doi.org/10.1007/BF00471320