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

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

Copyright © 2017 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 56(2018), 3 vom: 27. März, Seite 164-171
1. Verfasser: Marín-Luna, Marta (VerfasserIn)
Weitere Verfasser: Alkorta, Ibon, Elguero, José
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2018
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't GIAO-PCM GIPAW NMR benzazoles solid state
Beschreibung
Zusammenfassung:Copyright © 2017 John Wiley & Sons, Ltd.
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
Beschreibung:Date Revised 20.11.2019
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1097-458X
DOI:10.1002/mrc.4674