Magn. Reson. Chem. 56, 164–171 (2018)

DOI: 10.1002/mrc.4674

A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO‐PCM (DMSO) calculations

This paper compares the absolute shieldings obtained by gauge-including-projected-augmented-wave (GIPAW) to those obtained by gauge-invariant atomic orbital/Becke, 3-parameter, Lee-Yang-Parr (GIAO/B3LYP)/6–311++G(d,p)-polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the solid-state. Three nuclei were explored, 13C, 15N, and 19F, and the gauge-including-projected-augmented-wave approach only proved better for 15N MAS NMR.