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Type: Artigo de periódico
Title: Stereoelectronic Interaction And Their Effects On Conformational Preference For 2-substituted Methylenecyclohexane: An Experimental And Theoretical Investigation.
Author: Anizelli, Pedro R
Vilcachagua, Janaina D
Neto, Alvaro Cunha
Tormena, Cláudio F
Abstract: Conformational preferences for 2-substituted methylenecyclohexanes were determined using (3) J H 2 H 3 spin-spin coupling constants, while stereoelectronic interactions were obtained by means of theoretical calculations and NBO analysis. The conformational equilibrium of compounds studied can be represented by their axial and equatorial conformers, the axial conformers being the most stable form in polar and nonpolar solvents. These conformational preferences were attributed to the hyperconjugative interactions between the pi C-C-->sigma* C-Xax. and sigma C-H-->sigma* C-Xax. orbitals, and the repulsive steric interaction observed between sigma C-H-->n Xeq..
Subject: Computer Simulation
Magnetic Resonance Spectroscopy
Models, Chemical
Molecular Conformation
Quantum Theory
Reference Standards
Rights: fechado
Identifier DOI: 10.1021/jp8048636
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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