What question did this study set out to answer?

This study aims to understand the chlorination mechanism of 4-nitroaniline using theoretical modeling.

May 8, 2026

Theoretical modeling of the liquid-phase chlorination of 4-nitroaniline catalyzed by dimethyl sulfoxide

Key Points

This study aims to understand the chlorination mechanism of 4-nitroaniline using theoretical modeling.
Utilized high-level quantum chemistry simulations to explore interactions.
Focused on the aqueous medium dynamics during chlorination.
Identified the production mechanism of 2-chloro-4-nitroaniline.
Revealed significant insights into molecular interactions under chlorination conditions.

Abstract

The mechanism of interaction of molecular chlorine with 4-nitroaniline in the aqueous medium, leading to the production of 2-chloro-4-nitroaniline, was studied. The simulation was carried out using high-level quantum chemistry...

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Authors

Andrey Degtyarev

Tambov State Technical University

Mariya E. Zvereva

Tambov State Technical University

Elizaveta I. Krovyakova

Tambov State Technical University

Journals

Physical Chemistry Chemical Physics

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Cite this study

Degtyarev et al. (Thu,) studied this question.

synapsesocial.com/papers/69fd7fcdbfa21ec5bbf08725 — DOI: https://doi.org/10.1039/d6cp00223d

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Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

FEATURES OF OXIDATIVE HALOGENATION IN A SERIES OF URACIL· 2020 · 2 citations
Halogen and Chalcogen Cation Pools Stabilized by DMSO. Versatile Reagents for Alkene Difunctionalization· 2013 · 179 citations
Functional Models for Vanadium Haloperoxidase: Reactivity and Mechanism of Halide Oxidation· 1996 · 334 citations
Structural Perspective on Enzymatic Halogenation· 2008 · 193 citations
Enzymatic Incorporation of Halogen Atoms into Natural Compounds· 2006 · 18 citations

Theoretical modeling of the liquid-phase chlorination of 4-nitroaniline catalyzed by dimethyl sulfoxide

Key Points

Abstract

Citation Network

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Discussion

Authors

Journals

Actions

References and Citations

Citation Network

Connected Papers

Discussion

Cite this study

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