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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society
2021
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| 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 |