Nuclear Magnetic Resonance

Abstract

The selected research papers on theoretical aspects of nuclear magnetic shielding published from 1 January to 31 December 2021 are shortly reviewed in this chapter. Among the reported studies are mainly density functional theory (DFT) predictions of nuclear shielding for free molecules, as well as in solution, modeled by the polarizable continuum model (PCM). The calculations for solids are getting more common in the reviewed period of time. Due to their relatively high computational price, the number of ab initio and highlevel calculated nuclear shieldings is significantly lower. In several reports the theoretical results are additionally improved by inclusion of zero-point vibration and temperature correction (ZPVC and TC), As before, most calculations have been performed using the non-relativistic approach.