Conformational Preferences of trans-1,2- and cis-1,3-Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations.

The populations of diaxial (aa) and diequatorial (ee) conformers of trans-1,2- and cis-1,3-cyclohexanedicarboxylic acids (CDCAs; 1 and 2, respectively) and their salts were determined in water and dimethyl sulfoxide (DMSO) solutions from vicinal proton-proton NMR J couplings (J). Optimized geometrie...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 134; no. 36; pp. 14772 - 14781
Main Authors:	Garza, Alejandro J., Nag, Mrinmoy, Carroll, William R., Goddard III, William A., Roberts, John D.
Format:	Article
Published:	American Chemical Society 9/12/2012
Subjects:	Conformational analysis Dicarboxylic acids Dimethyl sulfoxide Density functionals Mathematical models Quantum theory Nuclear magnetic resonance spectroscopy Ionization (Atomic physics) Cyclohexane derivatives
Online Access:	View this record in EBSCOhost