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Improving the accuracy of (31)P NMR chemical shift calculations by use of scaling methods
Calculation of (31)P NMR chemical shifts for a series of tri- and tetracoordinate phosphorus compounds using several basis sets and density functional theory (DFT) functionals gave a modest fit to experimental chemical shifts, but an excellent linear fit when plotted against the experimental values....
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Beilstein-Institut
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9843238/ https://www.ncbi.nlm.nih.gov/pubmed/36726479 http://dx.doi.org/10.3762/bjoc.19.4 |