GIAO/DFT calculations of relative conformer energies and 1H NMR shifts of unsaturated alcohols in benzene
Author:
Affiliation:
1. Univ Paris Diderot, Sorbonne Paris Cité; ITODYS; UMR 7086; F-75205; Paris; France
Publisher
Wiley
Subject
Organic Chemistry,Physical and Theoretical Chemistry
Reference48 articles.
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3. Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding
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1. 1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts;Magnetic Resonance in Chemistry;2014-09-08
2. 13C NMR: nJCH and 1JCC scalar spin–spin coupling constants (SSCCs) for some 3-monosubstituted 2-methylpropenes;Journal of Molecular Structure;2014-06
3. 1 H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations;Magnetic Resonance in Chemistry;2013-06-20
4. 1H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations;Magnetic Resonance in Chemistry;2012-11-20
5. 1 H NMR study of the hetero-association of unsaturated alcohols with pyridine;Journal of Physical Organic Chemistry;2011-12-05
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