Experimental (NMR) and Theoretical (DFT Method) Studies of the Nucleophilic Substitution Reaction of 1-Methyl-4-, 6- and 7-NitroIndazoles by 2-(p-Tolyl) Acetonitrile

Theoretical and experimental study of the reactivity between alkyl nitroindazole molecules and aryl acetonitrile molecules was evaluated by Density Functional Theory (DFT) using a basis set of B3LYP/6-311G (d, p) level and experimental Nuclear Magnetic Resonance (NMR) data. Global quantum chemical parameters derived from DFT showed that these compounds are reactive while NMR data indicated the influence of nitro group on ortho, meta and para positions. The distinction atoms capable of undergoing nucleophilic and electrophilic attacks at the level of each molecule were spread by Fukui functions and dual descriptor. This distinction has helped to explain the mechanism of some nitro derivatives formation. Experimental and theoretical results are convergent and consistent.