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(1)H/(13)C chemical shift calculations for biaryls: DFT approaches to geometry optimization

Twelve common density functional methods and seven basis sets for geometry optimization were evaluated on the accuracy of (1)H/(13)C NMR chemical shift calculations for biaryls. For these functionals, (1)H shifts calculations for gas phase optimized geometries were significantly less accurate than t...

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Detalles Bibliográficos
Autor principal:	Nguyen, Thien T.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8479412/ https://www.ncbi.nlm.nih.gov/pubmed/34631126 http://dx.doi.org/10.1098/rsos.210954

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