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...

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Detalles Bibliográficos
Autores principales: Giricheva, Nina I., Ivanov, Sergey N., Ignatova, Anastasiya V., Fedorov, Mikhail S., Girichev, Georgiy V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764180/
https://www.ncbi.nlm.nih.gov/pubmed/33316963
http://dx.doi.org/10.3390/molecules25245806

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