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

作者：Shahab Siyamak^*; Almodarresiyeh Hora Alhosseini; Kumar Rakesh; Darroudi Mahdieh

来源：Journal of Molecular Structure, 2015, 1088: 105-110.

DOI：10.1016/j.molstruc.2015.01.047

• DFT calculation
• Optimized geometry
• Electronic spectra
• IR and NMR spectra

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)-yllbutane-1-sulfonate (Q) with maximum absorption in near-IR region (lambda(max) = 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.

• 出版日期2015-5-15