Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides

Shainyan B.A.; Suslova E.N.; Kleinpeter E.

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Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides

机译：N-苯基-和N-三氟甲基4,4-二甲基-4-甲硅烷基1-磺酰亚胺的构象分析

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N-Substituted 4,4-dimethyl-4-silathiane 1-sulfimides [R = Ph (1), CF 3 (2)] were studied experimentally by variable temperature dynamic NMR spectroscopy. Low temperature 13C NMR spectra of the two compounds revealed the frozen ring inversion process and approximately equal content of the axial and equatorial conformers. Calculations of the 4-silathiane derivatives 1, 2 and the model compound [R = Me (3)] as well as their carbon analogs, the similarly N-substituted thiane 1-sulfimides [R = Ph (4), CF _3 (5), Me (6)] at the DFT/B3LYP/6-311G(d,p) level in the gas phase and in chloroform solution using the PCM model at the same level of theory showed a strong dependence of the relative stability of the conformer on the solvent. The electronegative trifluoromethyl group increases the relative stability of the axial conformer.

机译：通过可变温度动态NMR光谱实验研究了N取代的4,4-二甲基-4-甲硅烷基1-磺酰亚胺[R = Ph（1），CF 3（2）]。两种化合物的低温13 C NMR光谱揭示了冷冻环的转化过程以及轴向和赤道构象异构体的含量大致相等。计算4-甲硅烷基衍生物1、2和模型化合物[R = Me（3）]以及它们的碳类似物，类似的N-取代的噻吩1-硫酰亚胺[R = Ph（4），CF _3（5 ），Me（6）]在相同理论水平下使用PCM模型在气相和氯仿溶液中在DFT / B3LYP / 6-311G（d，p）浓度下显示出强烈依赖于溶剂上的构象异构体。负电三氟甲基增加了轴向构象异构体的相对稳定性。

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《Journal of Physical Organic Chemistry》 |2011年第8期|共7页
作者
Shainyan B.A.; Suslova E.N.; Kleinpeter E.;
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正文语种 eng
中图分类有机化学一般性问题;
关键词
4-silathianes; conformational analysis; dynamic NMR; quantum chemical calculations; sulfimides;

机译：4-硅烷基苯;构象分析;动态核磁共振;量子化学计算;硫化亚胺;

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1. Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides [J] . Shainyan B.A., Suslova E.N., Kleinpeter E. Journal of Physical Organic Chemistry . 2011,第8期

机译：N-苯基-和N-三氟甲基4,4-二甲基-4-甲硅烷基1-磺酰亚胺的构象分析
2. Crystal structures and theoretical calculations of trans-2,4,4-trimethyl-4-silathiane 1-oxide and 4,4-dimethyl-4-silathiane 1,1-dioxide [J] . Bagrat A. Shainyan, Elena N. Suslova, Uwe Schilde Structural Chemistry . 2008,第6期

机译：反式-2,4,4-三甲基-4-甲硅烷基1-氧化物和4,4-二甲基-4-甲硅烷基1,1-二氧化物的晶体结构和理论计算
3. Crystal structures and theoretical calculations of trans-2,4,4-trimethyl-4-silathiane 1-oxide and 4,4-dimethyl-4-silathiane 1,1-dioxide [J] . Shainyan B, Suslova E, Schilde U Structural Chemistry . 2008,第6期

机译：反式-2,4,4-三甲基-4-甲硅烷基1-氧化物和4,4-二甲基-4-甲硅烷基1,1-二氧化物的晶体结构和理论计算
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Conformational analysis of N-phenyl- and N-trifyl-4,4-dimethyl-4-silathiane 1-sulfimides

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