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A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO‐PCM (DMSO) calculations
Author(s) -
MarínLuna Marta,
Alkorta Ibon,
Elguero José
Publication year - 2018
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4674
Subject(s) - chemistry , dimethyl sulfoxide , computational chemistry , polarizable continuum model , organic chemistry , solvent effects , solvent
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, 13 C, 15 N, and 19 F, and the gauge‐including‐projected‐augmented‐wave approach only proved better for 15 N MAS NMR.