(Q43874865)

27 November 2017

1H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations (English)

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27 November 2017

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John S Lomas

1

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27 November 2017

20 June 2013

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Magnetic Resonance in Chemistry

27 November 2017

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27 November 2017

51

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27 November 2017

8

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27 November 2017

469-481

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Using equilibrium isotope effects to detect intramolecular OH/OH hydrogen bonds: structural and solvent effects

27 November 2017

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Theoretical and NMR studies of deuterium isotopic perturbation of hydrogen bonding in symmetrical dihydroxy compounds.

21 January 2018

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Scalar coupling across the hydrogen bond in 1,3- and 1,4-diols

21 January 2018

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A review with comprehensive data on experimental indirect scalar NMR spin-spin coupling constants across hydrogen bonds

21 January 2018

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

21 January 2018

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Defining the hydrogen bond: An account (IUPAC Technical Report)

21 January 2018

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Definition of the hydrogen bond (IUPAC Recommendations 2011)

21 January 2018

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Theoretical calculation of the OH vibrational overtone spectra of 1,5-pentanediol and 1,6-hexanediol.

21 January 2018

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Quantum mechanical continuum solvation models.

21 January 2018

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Basic terminology of stereochemistry (IUPAC Recommendations 1996)

21 January 2018

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Continuous surface charge polarizable continuum models of solvation. I. General formalism.

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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Complete prediction of the 1H NMR spectrum of organic molecules by DFT calculations of chemical shifts and spin-spin coupling constants

21 January 2018

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Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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1H chemical shifts in NMR: Part 22-Prediction of the 1H chemical shifts of alcohols, diols and inositols in solution, a conformational and solvation investigation

21 January 2018

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1H chemical shifts in NMR: Part 23, the effect of dimethyl sulphoxide versus chloroform solvent on 1H chemical shifts

21 January 2018

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Distinguishing tunneling pathways for two chiral conformer pairs of 1,3-propanediol from the microwave spectrum

21 January 2018

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Conformational cooling dynamics in matrix-isolated 1,3-butanediol.

21 January 2018

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An NMR investigation of the importance of intramolecular hydrogen bonding in determining the conformational equilibrium of ethylene glycol in solution

21 January 2018

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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 r

21 January 2018

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Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry

21 January 2018

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Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate

21 January 2018

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Self‐Consistent Perturbation Theory. II. Extension to Open Shells

21 January 2018

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Evaluation of various DFT protocols for computing1H and13C chemical shifts to distinguish stereoisomers: diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set

21 January 2018

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An accurate density functional method for the study of magnetic properties: the PBE0 model

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/MRC.3973

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27 November 2017

1 reference

PubMed ID

23784999