Crystal structure and geometry-optimization study of 4-methyl-3′,5′-dinitro-4′-methyl benzylidene aniline

Schiff base 4-methyl-3′,5′-dinitro-4′-methyl benzylidene aniline was synthesized by the condensation of 4-amino-2,6-dinitrotoluene with 4-methylbenzaldehyde. The crystal of the title compound was obtained and it was characterized by X-ray single crystal diffraction analysis, EA, FTIR and ¹H NMR. The geometry and normal vibrations have been obtained from the density functional theory (DFT) method with the B3LYP method employing the 6-31G** and 6-311G** basis sets. The calculated results propose that the latter is more accurate to the experimental data. The structural parameters from the theory are close to those of the crystal, and the computational frequencies are in agreement with the experimental data.