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Remarks on GIAO‐DFT predictions of 13 C chemical shifts
Author(s) -
Dybiec Katarzyna,
GryffKeller Adam
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2350
Subject(s) - chemistry , chemical shift , computational chemistry , solvent effects , electromagnetic shielding , atom (system on chip) , solvent , physics , organic chemistry , quantum mechanics , computer science , embedded system
Predicting 13 C 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.