Molecular structure and UV–Vis spectral analysis of new synthesized azo dyes for application in polarizing films

Abstract

In the present work, the molecular structures of three new azo dyes: sodium-2-hydroxy-5-((4-sulfonatophenyl)diazenyl)benzoate (A), sodium 5-((4-acetamidophenyl)diazenyl)-2-hydroxybenzoate (B) and 6-amino-4-hydroxy-3-((E)-4-((E)-phenyldiazenyl) phenyl)diazenyl)naphthalene-2-sulfonic acid (C) have been predicted and studied using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azo dyes were optimized at B3LYP/6-311++G* level of theory, and their electronic excitation properties were evaluated using density functional theory. The electronic spectra of these azo dyes in a (DMF) solution was carried out. After quantum-chemical calculations three new azo dyes for optoelectronic applications were synthesized. The computed absorption spectral data of the azo dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of PVA (polyvinyl alcohol) and the new synthesized azo dyes polarizing films for the UV and visible regions of spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed.