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A low-temperature dynamic 1H, 13C, and 77Se NMR study of 2,2′-selenodicyclohexanol
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2021-08-18 , DOI: 10.1002/mrc.5209
Bagrat A Shainyan 1 , Evgeny O Kurkutov 1 , Erich Kleinpeter 2
Affiliation  

2,2′-Selenodicyclohexanol 1 was shown to exist as two (all-trans-achiral and all-trans-chiral) stereoisomers with all C–Se and C–OH bonds in equatorial orientations. When the temperature is lowered, the 1H, 13C, and 77Se NMR spectra exhibit a strongly one-sided dynamic process, which involves sterically hindered rotation about the C–Se bond. Structures, free energy differences of the rotamers ΔG°, and the rotational barrier were determined and confirmed by quantum chemical calculations at the M06-2X/6-311++G**, M06-2X/cc-pVTZ, and MP2/6-311+G** levels of theory.

中文翻译:

2,2'-硒代二环己醇的低温动态 1H、13C 和 77Se 核磁共振研究

2,2'-硒二环己醇1显示为两种(全反式手性和全反式手性)立体异构体,其中所有 C-Se 和 C-OH 键都在赤道方向。当温度降低时,1 H、13 C 和77 Se NMR 谱表现出强烈的单侧动态过程,这涉及围绕 C-Se 键的空间位阻旋转。结构中,旋转异构体Δ的自由能差异ģ °,并且所述旋转阻挡测定,并在M06-2X / 6-311 ++ G **,M06-2X / CC-pVTZ和MP2通过量子化学计算证实/ 6-311+G** 理论水平。
更新日期:2021-08-18
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