Conformational analysis of 3, 3??dimethyl??3??silathiane, 2, 3, 3??trimethyl??3??silathiane and 2??trimethylsilyl??3, 3??dimethyl??3??silathiane—preferred conformers, barriers to …

SV Kirpichenko, E Kleinpeter…

Index: Kirpichenko, Svetlana V.; Kleinpeter, Erich; Shainyan, Bagrat A. Journal of Physical Organic Chemistry, 2010 , vol. 23, # 9 p. 859 - 865

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Citation Number: 13

Abstract

Abstract The first conformational analysis of 3-silathiane and its C-substituted derivatives, namely, 3, 3-dimethyl-3-silathiane 1, 2, 3, 3-trimethyl-3-silathiane 2, and 2-trimethylsilyl-3, 3- dimethyl-3-silathiane 3 was performed by using dynamic NMR spectroscopy and B3LYP/6- 311G (d, p) quantum chemical calculations. From coalescence temperatures, ring inversion barriers ΔG≠ for 1 and 2 were estimated to be 6.3 and 6.8 kcal/mol, respectively. These ...