The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of <i>ortho</i>-Substituted Benzenesulfonic Acids. A Density Functional Theory Study

The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of <i>ortho</i>-Substituted Benzenesulfonic Acids. A Density Functional Theory Study

Structural factors have been identified that determine the gas-phase acidity of <i>ortho</i>-substituted benzenesulfonic acid, 2-XC<sub>6</sub>H<sub>4</sub>–SO<sub>3</sub>H, (X = –SO<sub>3</sub>H, –COOH, –NO<sub>2</sub>, –SO<...

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Bibliographic Details
Main Authors: Nina I. Giricheva, Sergey N. Ivanov, Anastasiya V. Ignatova, Mikhail S. Fedorov, Georgiy V. Girichev
Format: Article
Language:English
Published: MDPI AG 2020-12-01
Series:Molecules
Subjects:
benzenesulfonic acids
conformer
deprotonation energy
intramolecular hydrogen bond
<i>ortho</i>-effect
Online Access:https://www.mdpi.com/1420-3049/25/24/5806

Internet

https://www.mdpi.com/1420-3049/25/24/5806

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