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DFT calculations of (1)H- and (13)C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution
Geometries of the 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine azo-dye compound and its tautomer were optimized using B3LYP and M06-2X functionals in coupling with TZVP and 6–311 + G(d,p) basis sets. The (1)H- and (13)C-NMR chemical shifts of all species were predicted using 13 density fu...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9588065/ https://www.ncbi.nlm.nih.gov/pubmed/36273019 http://dx.doi.org/10.1038/s41598-022-22900-y |