A study of molecular structure, UV, IR, and 1H NMR spectra of a new dichroic dye on the basis of quinoline derivative

•Optimization of new dichroic dye on the basis of quinoline derivative.•1H NMR, UV–Vis and IR studies of the dichroic dye.•Compound will be used for development of polarizing films.•DFT/B3LYP level is capable to provide satisfactory results.

In this study, the structure and some molecular properties of a new substance sodium 4-[(4E)-4-[(2E)-2-(2-chloro-3-{(E)-2-[1-(4-sulfonatobutyl)quinolinium-4-yl]ethenyl}-2,3-dihydro-1H-inden-1-ylidene)ethylidene]quinolin-1(4H)-yl]butane-1-sulfonate (Q) with maximum absorption in near-IR region (λmax = 832 nm) was modeled using the Density Functional Theory method (DFT) and then synthesized. The electronic absorption spectrum of Q in dimethylformamide (DMF) solution was calculated. The UV, IR, and PMR spectra of Q were also presented.