Computational Techniques for Analytical Chemistry and Bioanalysis
Chapter 2: Recent Advances in Computational NMR Spectrum Prediction
Published:08 Dec 2020
A. C. Castro and M. Swart, in Computational Techniques for Analytical Chemistry and Bioanalysis, ed. P. B. Wilson and M. Grootveld, The Royal Society of Chemistry, 2020, ch. 2, pp. 41-68.
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The applications of NMR chemical shift calculations have shown an extraordinary expansion and diversification in the last decade. A significant proportion of these efforts have been devoted to interpreting and reproducing NMR experiments within different solvent environments and in a variety of complexes containing heavy element(s) or molecules of an open-shell nature. Thus, it is the purpose of this chapter to present a broad overview of the state-of-the-art in the field of computational NMR spectroscopy with a particular focus on applications for the prediction of NMR spectra, including NMR chemical shifts of diamagnetic and paramagnetic systems. At the same time, this chapter provides an analysis of the quantitative methodologies developed during recent years, including representative applications to illustrate the historical evolution of this field. Important aspects of the dynamical or solvent effects, and relativistic contributions are also mentioned, highlighting the advantages and limitations of the available methodologies.