Remarks on GIAO-DFT predictions of 13C chemical shifts
- Katarzyna Dybiec,
- Adam Gryff-Keller
Predicting 13C chemical shifts by GIAO-DFT calculations appears to be more accurate than frequently expected provided that: (a) the comparison between experimental and theoretical data is performed using the linear regression method, (b) a sufficiently high level of theory [e.g. B3LYP/6-311 + + G(2d,p)//B3LYP/6-311 + + G(2d,p) or PBE1PBE/6-311 + G(2df,p)//B3LYP/6-311 + + G(2d,p)] is used, (c) the experimental data originate from the measurements performed in one solvent whose influence is taken into account at the molecular geometry optimization step and, first of all, during the shielding calculation, (d) the experimental data are free of heavy atom effects or such effects are appropriately treated in calculations, and finally (e) the conformational compositions of the investigated objects are known. Copyright © 2008 John Wiley \& Sons, Ltd.
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- Magnetic Resonance in Chemistry, ISSN 1097-458X
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- Keywords in English
- 13C NMR, chemical shifts, GIAO-DFT
- DOI:10.1002/mrc.2350 Opening in a new tab
- http://onlinelibrary.wiley.com/doi/10.1002/mrc.2350/abstract Opening in a new tab
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