Artículos de revistas
Conformational behavior of cis-2-methoxy, cis-2-methylthio, and cis-2-methylselenocyclohexanol: A theoretical and experimental investigation
Registro en:
Journal Of Physical Chemistry A. Amer Chemical Soc, v. 110, n. 30, n. 9438, n. 9442, 2006.
1089-5639
WOS:000239311100019
10.1021/jp061502n
Autor
Bocca, CC
Basso, EA
Fiorin, BC
Tormena, CF
dos Santos, FP
Institución
Resumen
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. 110 30 9438 9442