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Type: Artigo de periódico
Title: Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations
Author: Silla, JM
Cormanich, RA
Duarte, CJ
Freitas, MP
Ramalho, TC
Barbosa, TM
Santos, FP
Tormena, CF
Rittner, R
Abstract: Suitable (3)J(H,H) coupling constants and theoretical calculations were used to define the conformational preferences of trans-2-bromoalkoxycyclohexanes (alkoxy = OMe, OEt, O(i)Pr, and O(t)Bu) for the isolated molecule and as a function of the medium. The diaxial conformer was preponderant, or at least similarly populated to the diequatorial form, for the tert-butoxy derivative only, while the diequatorial conformer was prevalent for the remaining alkoxy derivatives (except for the OMe derivative in CCl(4) solution). The conformational behavior of these compounds was analyzed on the basis of classical steric effects and attractive electron delocalizations, by means of natural bond orbital analysis.
Country: EUA
Editor: Amer Chemical Soc
Citation: Journal Of Physical Chemistry A. Amer Chemical Soc, v. 115, n. 35, n. 10122, n. 10127, 2011.
Rights: fechado
Identifier DOI: 10.1021/jp206136t
Date Issue: 2011
Appears in Collections:Unicamp - Artigos e Outros Documentos

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