title: Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological molecules.
abstract: A number of programs and tools that simulate1H and13C 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-ζ basis sets. © 2016 Wiley Periodicals, Inc.
authors: Tomsk Polytechnic University, Lenin Ave. 43А, Tomsk, 634034, Russian Federation.|Scuola Superiore Normale, Piazza dei Cavalieri 7, Pisa, Italy, 56126.
authors: Enrico
authors: E
authors: Benassi
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy / Q000379:methods*; D009930:Organic Chemicals / Q000737:chemistry*; D066244:Proton Magnetic Resonance Spectroscopy / Q000379:methods*; D011789:Quantum Theory
chemical_list: D009930:Organic Chemicals
keywords: benchmarking; density functional theory; nuclear magnetic resonance