This paper introduces a simple model for prediction of one electron reduction potential [E(RNO2/R•NO2–)] of various nitroaryl compounds. The new method uses energy difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in gas phase at the B3LYP/6‐311++G** level (ΔEHOMO‐LUMO) and some structural parameters. It was used for 35 nitroaryl compounds including nitrobenzenes, nitrofurans, 2‐nitroimidazoles, 4‐nitroimidazoles, 5‐ninuintidazoles, nitroazaindoles, nitroacridines, and miscellaneous nitroaryl compounds. The root mean square (rms) percent deviation and the average absolute error of predictions of E(RNO2/R•NO2–) relative to experiment were decreased from 12.4 % and 0.42 V to 3.5 % and 0.11 V, respectively, upon consideration of several structural parameters. Increment of the value of ΔEHOMO‐LUMO and inclusion of specific polar groups can increase thermodynamic stability of these compounds.

Highly regioselective dinitration of toluene with nitric acid as nitrating agent in the presence of Cu 1Àx Co x Fe 2 O 4 (0 # x # 1) as nanocatalysts is described. The results of this protocol show that this nitration system can significantly improve the selectivity and the yield of 2,4-dinitrotoluene. The prepared spinel ferrites were characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FT-IR).Copper and cobalt synergy (50% : 50%) in spinel ferrite also shows the best catalytic activity in the selectivity of dinitrotoluene under solvent-free conditions.