A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO‐PCM (DMSO) calculations
Sign Up to like & getrecommendations! Published in 2018 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4674
Abstract: 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… read more here.
Keywords: nmr study; study selected; giao; gipaw ... See more keywords