MOLECULAR STRUCTURE AND VIBRATIONAL CHARACTERIZATION OF 2,6-DICHLORO-4 NITROANILINEUSING BY SPECTROSCOPIC AND COMPUTATIONAL TECHNIQUES

Abstract

The vibrational spectra of 2,6-dichloro-4-nitroaniline were recorded in the regions 4000– 400 cm-1 and 3500–100 cm-1, respectively. Also calculated the same vibrational spectra by theortical calculation by DFT methods. Utilizing the observed data, a complete vibrational assignment and analysis of the fundamental modes of the compounds was carried out. In this kind of systems, the position of the substituent group in the benzene ring as well as its electron donor– acceptor capabilities play a very important role on the molecular and electronic properties. The DFT calculations for the title compound were carried out by Gaussian 09 software package using B3LYP/6-311++G(d,p) basis sets . The influence of chlorine, amino and nitro group on the geometry of benzene and its normal modes of vibrations has also been discussed. Keywords: 2,6-dichloro-4-nitroaniline, IR Spectra,Raman spectra, DFT, Gaussian 09 software.