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...

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

Key Points

Abstract

Cite This Study

Also Consider

Also Consider