A THEORETICAL INVESTIGATION OF NITROBENZENE HYDROGENATION: GASPHASE, SOLVENT EFFECTS, AND Pd CATALYSIS
This study presents a comprehensive density functional theory (DFT) investigation into the stepwise reduction of nitrobenzene to aniline via nitroso and hydroxylamine intermediates. Two mechanistic pathways were explored: a non-catalyzed route in both gas and ethanol phases and a surface-catalyzed route facilitated by...