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Type: Artigo de periódico
Title: Conformational behavior of cis-2-methoxy, cis-2-methylthio, and cis-2-methylselenocyclohexanol: A theoretical and experimental investigation
Author: Bocca, CC
Basso, EA
Fiorin, BC
Tormena, CF
dos Santos, FP
Abstract: Studies on the conformational equilibria of 2-methoxy, 2-methylthio, and 2-methylselenocyclohexanol are reported. Dynamic NMR spectroscopy experiments at 203-210 K were performed, which provided the percentages 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 analysis of the potential energy surface of each conformer showed the presence of two rotamers. Natural bond orbital analysis provided an explanation of which factors are driving the rotamer and conformer preferences.
Country: EUA
Editor: Amer Chemical Soc
Rights: fechado
Identifier DOI: 10.1021/jp061502n
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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