Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

✍ Scribed by Caterina Benzi; Orlando Crescenzi; Michele Pavone; Vincenzo Barone

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 257 KB
• Volume: 42
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1447

✦ Synopsis

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.