Conformational analysis of cis-2-halocyclohexanols; solvent effects by NMR and theoretical calculations

…, LA Abiko, GF Gauze, RM Pontes

Index: Basso, Ernani A.; Abiko, Layara A.; Gauze, Gisele F.; Pontes, Rodrigo M. Journal of Organic Chemistry, 2011 , vol. 76, # 1 p. 145 - 153

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Citation Number: 12

Abstract

Conformational problems often involve very small energy differences, even low as 0.5 kcal mol− 1. This accuracy can be achieved by theoretical methods in the gas phase with the appropriate accounting of electron correlation. The solution behavior, on the other hand, comprises a much greater challenge. In this study, we conduct and analysis for cis-2-fluoro-, cis-2-chloro-, and cis-2-bromocyclohexanol using low temperature NMR experiments and ...