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