Conformational Behavior of cis-2-Methoxy, cis-2-Methylthio, and cis-2-Methylselenocyclohexanol: A Theoretical and Experimental Investigation
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- 作者：Cleverson C. Bocca ; Ernani A. Basso ; Barbara C. Fiorin ; Claudio F. Tormena ; Francisco P. dos Santos
- 刊名：Journal of Physical Chemistry A
- 出版年：2006
- 出版时间：August 3, 2006
- 年：2006
- 卷：110
- 期：30
- 页码：9438 - 9442
- 全文大小：123K
- 年卷期：v.110,no.30(August 3, 2006)
- ISSN：1520-5215
文摘
Studies on the conformational equilibria of 2-methoxy, 2-methylthio, and 2-methylselenocyclohexanol arereported. Dynamic NMR spectroscopy experiments at 203-210 K were performed, which provided thepercentages of each conformer in equilibrium. Theoretical calculations using the B3LYP method and aug-cc-pvdz basis set were applied to determine the differences in energy between the conformers. The analysisof the potential energy surface of each conformer showed the presence of two rotamers. Natural bond orbitalanalysis provided an explanation of which factors are driving the rotamer and conformer preferences.