DFT Computational Insights into Structural, Dielectric and Spectroscopic parameters of 2-((3,4-dichlorophenyl imino)methyl)-4 Bromophenol-A Concise Experimental Approach

Abstract

The vibrational spectra and molecular structure of 2-((3, 4-dichloro phenylimino)methyl)-4 bromophenol (DCCP)  is investigated through density functional method (DFT) by using 6-31++G (d, p)  as basis set in B3LYP method. The optimized stable structure vibration frequencies were recorded at the same level of theory. DCCP vibrational allocations have been made based on the potential energy distribution (PED). The experimental fundamental frequencies of DCCP molecule are in compliance with the stimulated results which gave good result for studying molecular vibration. The predicted HOMO and LUMO energies demonstrate charge transport within the molecule and also the stability of the compound. Natural bond orbital (NBO) analysis was used to calculate intramolecular charge transfer. The molecular electrostatic potential (MEP) map depicts the chemical structure active regions. Furthermore, dielectric variables such as microwave dielectric constant, optical frequency, static dielectric constant, and relaxation time have been determined. According to the findings, the heterointeraction is caused by hydrogen bonding between the C=N of the DCCP molecule and the –OH group of alcohol molecules.