Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 18, Pages 1388-1394Publisher
WILEY
DOI: 10.1002/jcc.23638
Keywords
NMR spectroscopy; density functional theory; scaling factors; structure elucidation; structure conformation
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Funding
- Centre for Advanced Imaging, The University of Queensland
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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. (C) 2014 Wiley Periodicals, Inc.
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