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Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations

Silla, Josué M ; Cormanich, Rodrigo A ; Duarte, Claudimar J ; Freitas, Matheus P ; Ramalho, Teodorico C ; Barbosa, Thaís M ; Santos, Francisco P ; Tormena, Cláudio F ; Rittner, Roberto

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (35), p.10122-10127 [Periódico revisado por pares]

United States: American Chemical Society

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Título:
Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations
Autor: Silla, Josué M ; Cormanich, Rodrigo A ; Duarte, Claudimar J ; Freitas, Matheus P ; Ramalho, Teodorico C ; Barbosa, Thaís M ; Santos, Francisco P ; Tormena, Cláudio F ; Rittner, Roberto
Assuntos: A: Molecular Structure, Quantum Chemistry, General Theory ; Bonding ; Carbon tetrachloride ; Constants ; Coupling (molecular) ; Derivatives ; Mathematical analysis ; NMR spectroscopy ; Steric effects
É parte de: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-09, Vol.115 (35), p.10122-10127
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: 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 CCl4 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.
Editor: United States: American Chemical Society
Idioma: Inglês

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Alkyl Group Effect on the Conformational Isomerism of trans-2-Bromoalkoxycyclohexanes Analyzed by NMR Spectroscopy and Theoretical Calculations

Silla, Josué M ; Cormanich, Rodrigo A ; Duarte, Claudimar J ; Freitas, Matheus P ; Ramalho, Teodorico C ; Barbosa, Thaís M ; Santos, Francisco P ; Tormena, Cláudio F ; Rittner, Roberto

United States: American Chemical Society

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