1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts (Q43706105)

26 November 2017

title

1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts (English)

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26 November 2017

John S Lomas

1

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26 November 2017

publication date

8 September 2014

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Magnetic Resonance in Chemistry

26 November 2017

published in

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volume

52

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issue

12

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page(s)

745-754

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A guide to small-molecule structure assignment through computation of (¹H and ¹³C) NMR chemical shifts

26 November 2017

cites work

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

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Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation.

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Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments.

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Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers

21 January 2018

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Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8.

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

21 January 2018

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1H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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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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(1) H NMR Spectra. Part 28: Proton chemical shifts and couplings in three-membered rings. A ring current model for cyclopropane and a novel dihedral angle dependence for (3) J(HH) couplings involving the epoxy proton

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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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

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

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

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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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Intramolecular OH···π interactions in alkenols and alkynols

21 January 2018

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Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution.

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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

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

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Identifiers

DOI

10.1002/MRC.4130

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26 November 2017

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