Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 2, Pages 87-92Publisher
WILEY
DOI: 10.1002/jcc.24521
Keywords
nuclear magnetic resonance; density functional theory; benchmarking
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Funding
- Italian Ministero per l'Universita e la Ricerca Scientifica e Tecnologica (FIRB) [RBFR13PSB6]
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A number of programs and tools that simulate H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts using empirical approaches are available. These tools are user-friendly, but they provide a very rough (and sometimes misleading) estimation of the NMR properties, especially for complex systems. Rigorous and reliable ways to predict and interpret NMR properties of simple and complex systems are available in many popular computational program packages. Nevertheless, experimentalists keep relying on these unreliable tools in their daily work because, to have a sufficiently high accuracy, these rigorous quantum mechanical methods need high levels of theory. An alternative, efficient, semi-empirical approach has been proposed by Bally, Rablen, Tantillo, and coworkers. This idea consists of creating linear calibrations models, on the basis of the application of different combinations of functionals and basis sets. Following this approach, the predictive capability of a wider range of popular functionals was systematically investigated and tested. The NMR chemical shifts were computed in solvated phase at density functional theory level, using 30 different functionals coupled with three different triple zeta basis sets. (C) 2016 Wiley Periodicals, Inc.
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