Two new dichroic dyes: Quantum chemical modeling, synthesis, optical properties and their application in polarizing films

In the present work, the quantum chemical calculations of the molecular structures of the two newly synthesized dichroic dyes: 2-methoxy-4-((1E)-((4-(phenyldiazenyl)phenyl)imino)methyl)phenyl isonicotinate (IN-1); 2-methoxy-5-((1E)-((4-(phenyldiazenyl)phenyl)imino)methyl)phenyl isonicotinate (IN-2) have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the dichroic dyes were optimized using the B3LYP/6-311 + G * level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the same method. After quantum chemical calculations dichroic dyes for optoelectronic applications were synthesized. Based on polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for UV/Vis regions of the spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed. (c) 2021 Published by Elsevier B.V.

Automated summary

In this study, quantum chemical calculations were used to predict the molecular structures of two newly synthesized dichroic dyes in DMF solvent, and these dyes were synthesized for optoelectronic applications. Polarizing films for the UV/Vis regions were developed based on these dyes and PVA, with the main optical parameters of the PVA-films measured and discussed.