Spectroscopic studies, vibrational analysis and dielectric studies of 2-((3,4-dichlorophenyl imino)methyl)-4 bromophenol

Abstract

The FT-IR and FT-Raman spectra of 2-((3, 4-dichloro phenylimino)methyl)-4 bromophenol (DCCP) were analysed. Using DFT methods (B3LYP) with 6-31++G (d, p) as a basis set, the wave numbers and geometrical structures have been studied. The experimental fundamental frequencies of DCCP molecule are in compliance with the stimulated results which gave good result for studying molecular vibration. The different dielectric quantities like loss due to dielectric, optical frequency dielectric constant, static dielectric constant, dielectric constant at microwave frequency of the compound DCCP has been determined. The relaxation time is obtained by Higasi’s method. The results indicate the molecular interaction behaviour of the compound and the solvent. The theoretical IR and Raman spectra are drawn with the help of above obtained results. The charge transfer is confirmed by HOMO-LUMO energies. Natural bond orbital (NBO) analysis study confirms the charge delocalization in the molecule.