Hydrogen-bonded structure and optical nonlinearities in the proton-transfer complex of 8-hydroxy-5-nitroquinoline with ρ-toluenesulfonic acid

Single crystals of 8-hydroxy-5-nitroquinolinium p-toluene sulfonate (HNT) were grown by the slow evaporation solution growth technique. The structure was elucidated single-crystal X-ray diffraction analysis, and crystal belongs to monoclinic system with space group C2/c. crystallinity HNT studied powder analysis. presence functional groups determined FT-IR spectral band gap energy is estimated application Kubelka–Munk algorithm. charge transfer characteristic compound frontier molecular orbital (FMO) first-order hyperpolarizability molecule found be 285.45 × 10−30 esu, which ~ 750 times higher compared reference urea molecule. Investigation intermolecular interactions studies packing via Hirshfeld surface based on XRD, reveals that close contacts are associated interactions. Fingerprint plots surfaces used locate analyze percentage hydrogen-bonding Mulliken present theoretically analyzed. Kurtz-Perry technique has been estimate second harmonic generation. Observed small SHG large rationalized.