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Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts
A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC(6)H(4)COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas phase Δ(acid)G° values obtained were close t...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7180886/ https://www.ncbi.nlm.nih.gov/pubmed/32252296 http://dx.doi.org/10.3390/molecules25071631 |