Investigation on Structural, Spectroscopic, DFT and Biological Activity of 4, 5 –Dimethyl-O-Phenylene Diamine

Abstract

The structure of 4,5-dimethyl-o-phenylene diamine (DMPDA) was investigated on the basis of spectroscopic data and theoretical calculations, The spectroscopic data and theoretical calculations. The structure was determined by FT-IR, FT-Raman,¹H and ¹³NMR spectra.An experimental study and a theoretical analysis were associated by using the B3LYP method with Gaussian 09  package program.FT-IR and FT-Raman spectra were recorded in the region of 4000cm^-1-400 cm^-1 and 4000 cm^-1 -100cm^-1 respectively. The vibrational spectra were calculated by DFT method and the Total Energy Distribution (TED).The chemical reactivity and hardness of the molecule in terms of HOMO-LUMO energy gap have been implemented to reactivity parameters. Moreover, the molecular docking witha predictedtarget has been performed to check the binding interactionsas well as sites of the molecule.