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.