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Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory
Author(s) -
Benzi Caterina,
Crescenzi Orlando,
Pavone Michele,
Barone Vincenzo
Publication year - 2004
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.1447
Subject(s) - chemistry , chemical shift , aqueous solution , molecule , molecular dynamics , computational chemistry , density functional theory , computation , polarity (international relations) , complement (music) , solvent , solvent polarity , chemical physics , organic chemistry , algorithm , complementation , computer science , gene , cell , phenotype , biochemistry
The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low‐polarity solvents to carbonyl and amidic models in aqueous solution and to large polypeptides. The results show that an integrated tool including the most recent density functionals, mixed discrete‐continuum solvent models, hybrid QM/MM approaches and, when needed, averaging from molecular dynamics simulations are becoming an invaluable complement to experimental results. Copyright © 2004 John Wiley & Sons, Ltd.