1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory

Pierens, Gregory K. (2014) 1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory. Journal of Computational Chemistry, 35 18: 1388-1394. doi:10.1002/jcc.23638


Author Pierens, Gregory K.
Title 1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory
Formatted title
1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theory
Journal name Journal of Computational Chemistry   Check publisher's open access policy
ISSN 1096-987X
0192-8651
Publication date 2014-07-05
Year available 2014
Sub-type Article (original research)
DOI 10.1002/jcc.23638
Open Access Status Not Open Access
Volume 35
Issue 18
Start page 1388
End page 1394
Total pages 7
Place of publication Hoboken NJ, United States
Publisher John Wiley & Sons
Language eng
Abstract Calculation of NMR chemical shifts and coupling constants using quantum mechanical calculations [density functional theory (DFT)], has become a very popular tool for the determination of conformation and the assignment of stereochemistry within a molecule. We present the scaling factors (linear regression parameters) from 10 DFT methods for 10 commonly used NMR solvents using the same set of reference compounds. The results were compared with the corresponding gas-phase calculations to assess the inclusion of the polarizable continuum model for solvent effects.
Keyword NMR spectroscopy
Density functional theory
Scaling factors
Structure elucidation
Structure conformation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2015 Collection
Centre for Advanced Imaging Publications
 
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Citation counts: TR Web of Science Citation Count  Cited 17 times in Thomson Reuters Web of Science Article | Citations
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