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Type: Artigo de periódico
Title: Electronic interactions and their influence on the conformational stability of trans-2-halocyclopentanol
Author: Tormena, CF
dos Santos, FP
Neto, AC
Rittner, R
Yoshinaga, F
Temistocles, JCT
Abstract: Conformational preferences and electronic interactions of trans-2-fluorocyclopentanol (1), trans-2-chlorocyclopentanol (2), and trans-2-bromocyclopentanol (3) were analyzed using experimental and theoretical (3)J(HH) coupling constants, theoretical calculations, and natural bond orbital (NBO) analysis. The conformational equilibria of compounds 1-3 can be represented by their diaxial and diequatorial conformers as supported by theoretical calculations. From (3)J(HH) coupling constant values, it can be found that the diequatorial conformer is present in the equilibrium as 55% for compound 1 and as 60% for compounds 2 and 3. This behavior is in agreement with orbital interaction analyses obtained from NBO.
Country: EUA
Editor: Amer Chemical Soc
Citation: Journal Of Physical Chemistry A. Amer Chemical Soc, v. 111, n. 2, n. 295, n. 298, 2007.
Rights: fechado
Identifier DOI: 10.1021/jp066026f
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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