Modified mesoporous Y zeolite catalyzed nitration of azobenzene using NO2 as the nitro source combined with density functional theory studies

Abstract

A modified mesoporous Y zeolite is developed to catalyze high ortho regioselective nitration of azobenzene with NO₂ as the nitro source. The mesoporous Y zeolite is modified by the ion exchange method and characterized by various analyses involving FT-IR spectroscopy, and XPS and BET analyses. The ortho/para ratio of mononitration products is improved from 0.70 to 2.39 in the presence of the catalyst. Based on density functional theory (DFT), the active sites of nitration reaction are calculated by combining the electrostatic potential with the average local ionization energy, which are further support the electrophilic substitution mechanism of azobenzene in the catalytic nitration reaction.