Experimental and theoretical investigations of non-centrosymmetric 8-hydroxyquinolinium dibenzoyl-(l)-tartrate methanol monohydrate single crystal

•Single crystal XRD and NMR studies confirm the formation of the title compound.•SHG efficiency was found to be 0.6 times that of KDP.•First-order hyperpolarizability (β) was calculated using HF and B3LYP methods.

A novel 8-hydroxyquinolinium dibenzoyl-(l)-tartrate methanol monohydrate crystal has been grown by slow evaporation technique. The single crystal X-ray diffraction analysis has been done for the title compound and is found to crystallize in orthorhombic space group P212121. The optical absorption cut-off wavelength is found to be 440 nm. The vibrational analysis has been carried out to assess the functional groups present in the title compound. The molecular structure of the title compound has been confirmed by nuclear magnetic resonance spectroscopy. Thermogravimetric, differential scanning calorimetric and differential thermal analyses reveal the melting point and thermal stability of the title compound. The second harmonic generation efficiency is confirmed by Kurtz–Perry powder technique. Further quantum chemical calculations are performed using Gaussian 03 software.

Graphical abstractORTEP diagram of HQDBT.Figure optionsDownload full-size imageDownload as PowerPoint slide