Artículos de revistas
Conformational preferences of 2-methoxy, 2-methylthio, and 2-Methylselenocyclohexyl-N,N-dimethylcarbamate: A theoretical and experimental investigation
Registro en:
Journal Of Physical Chemistry A. Amer Chemical Soc, v. 111, n. 45, n. 11701, n. 11705, 2007.
1089-5639
WOS:000250809400037
10.1021/jp075280k
Autor
Cedran, JC
dos Santos, FP
Basso, EA
Tormena, CF
Institución
Resumen
Studies on the conformational equilibria of 2-methoxy, 2-methylthio, and 2-methylselenocyclohexyl-NN-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. 111 45 11701 11705