1H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations

摘要: The proton NMR spectra of several 1,2-diols in benzene have been analysed so as to associate each magnetically nonequivalent with its chemical shift. shifts and coupling constants the OH methylene protons ethane-1,2-diol determined a wide range solvents. conformer distribution these computed on basis density functional theory. solvent is included using integral–equation–formalism polarizable continuum model implemented Gaussian 09. Relative Gibbs energies for all stable conformers are calculated at Perdew, Burke Enzerhof (PBE)0/6-311 + G(d,p) level, gauge-including atomic orbital method PBE0/6-311 + G(d,p) geometry but cc-pVTZ set. Previous calculations propane-1,2-diol corrected extended. New tert-butylethane-1,2-diol, phenylethane-1,2-diol, butane-2,3-diols (dl meso) cyclohexane-1,2-diols (cis trans) presented. Overall, good agreement experimental values remain systematically high CH protons. Some results based 03 solvation comparison. Copyright © 2012 John Wiley & Sons, Ltd.