(Q51112622)

30 March 2018

title

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

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author name string

John S Lomas

series ordinal

1

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publication date

14 January 2014

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Magnetic Resonance in Chemistry

published in

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volume

52

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issue

3

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page(s)

87-97

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Acceptorless, Neat, Ruthenium-Catalyzed Dehydrogenative Cyclization of Diols to Lactones

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Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo

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Central effects of 1,4-butanediol are mediated by GABA(B) receptors via its conversion into gamma-hydroxybutyric acid

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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

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Structure of isolated 1,4-butanediol: combination of MP2 calculations, NBO analysis, and matrix-isolation infrared spectroscopy.

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

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Developments in the Karplus equation as they relate to the NMR coupling constants of carbohydrates

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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

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

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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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Resonance Character of Hydrogen‐bonding Interactions in Water and Other H‐bonded Species

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Identifiers

DOI

10.1002/MRC.4039

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30 March 2018

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30 March 2018