Cargando…
The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study
Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC(6)H(4)–SO(3)H, (X = –SO(3)H, –COOH, –NO(2), –SO(2)F, –C≡N, –NH(2), –CH(3), –OCH(3), –N(CH(3))(2), –OH). The DFT/B3LYP/cc-pVTZ method was used to perform conformational analysi...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764180/ https://www.ncbi.nlm.nih.gov/pubmed/33316963 http://dx.doi.org/10.3390/molecules25245806 |