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Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
The performance of 26 hybrid density functionals was tested against a tautomeric dataset (TautData), containing experimental information for the keto-enol tautomeric equilibrium in 16 tautomeric azodyes and Schiff bases in cyclohexane, carbon tetrachloride and acetonitrile. The results have shown th...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6631587/ https://www.ncbi.nlm.nih.gov/pubmed/31212924 http://dx.doi.org/10.3390/molecules24122252 |