Conformational Preferences of 2-Methoxy,2-Methylthio,and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate:A Theoretical and Experimental Investigation

Jaime C.Cedran; Francisco P.dos Santos; Ernani A.Basso

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Conformational Preferences of 2-Methoxy,2-Methylthio,and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate:A Theoretical and Experimental Investigation

机译：2-甲氧基，2-甲硫基和2-甲基硒代环己基-N，N-二甲基氨基甲酸酯的构象偏爱：理论和实验研究

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Studies on the conformational equilibria of 2-methoxy,2-methylthio,and 2-methylselenocyclohexyl-N,N-dimethylcarbamate are reported.DNMR spectroscopy experiments at 203 K provided the percentages of each conformer in equilibrium.Theoretical calculations using the MP2,B3LYP,and B971 methods with cc-pVDZ basis set were applied to determine the differences in energy between the conformers.The analysis of the potential energy surface(PES)for each conformer showed the presence of two rotamers.NBO analysis provided an explanation of the factors(hyperconjugative and steric interactions)that drive rotamer and conformer preferences.

机译：对2-甲氧基，2-甲硫基和2-甲基硒代环己基-N，N-二甲基氨基甲酸酯的构象平衡进行了研究。在203 K下进行DNMR光谱实验，得出了每个构象异构体的平衡百分比。使用MP2，B3LYP，运用cc-pVDZ基集的B971方法和B971方法确定构象异构体之间的能量差异。对每个构象异构体的势能表面（PES）的分析表明存在两个旋转异构体.NBO分析提供了因素的解释（驱动共价异构体和构象异构体偏好的超共轭和空间相互作用）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第45期|共5页
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Jaime C.Cedran; Francisco P.dos Santos; Ernani A.Basso;
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1. Conformational Preferences of 2-Methoxy,2-Methylthio,and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate:A Theoretical and Experimental Investigation [J] . Jaime C.Cedran, Francisco P.dos Santos, Ernani A.Basso The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第45期

机译：2-甲氧基，2-甲硫基和2-甲基硒代环己基-N，N-二甲基氨基甲酸酯的构象偏爱：理论和实验研究
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Conformational Preferences of 2-Methoxy,2-Methylthio,and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate:A Theoretical and Experimental Investigation

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