Synthesis, growth, structural and optical studies of organic nonlinear optical material – Piperazine-1,4-diium bis 2,4,6-trinitrophenolate

•Growth of good quality organic single crystal of title compound using first time water as a solvent.•Determination of cell parameters and unit cell dimensions of grown crystal by single crystal XRD method.•Chemical and molecular structure establishment by FTIR and NMR spectroscopy.•Determination of Optical properties of grown crystal by UV- visible spectroscopy.•SHG efficiency of grown crystal were determined by Kurtz and Perry technique.

Piperazine-1,4-diium bis 2,4,6-trinitrophenolate is one of the useful organic materials with nonlinear optical (NLO) and pharmaceutical applications. The material was grown by slow evaporation solution growth method at room temperature. The crystal system and lattice parameters were identified by single crystal XRD analysis. The grown material crystallizes in monoclinic system with P21/n space group. The main functional groups NH2, NO2, CN, CC, and phenolic ‘O’ atom were identified using FTIR analysis. The protons and carbons of grown crystal with various chemical environments were studied by 1H and 13C NMR spectroscopy to confirm the molecular structure. The optical properties of the crystal were studied by UV–vis–NIR spectroscopy and the transmission 100% range starts from 532 nm onwards. The optical band gap was measured as 2.63 eV from the plot of (αhν)2 versus hν. The thermal stability was detected at 304.1 °C using TG–DTA analysis. The dielectric studies of the sample were carried out at different temperatures in the frequency range from 50 Hz to 5 MHz to establish the dielectric nature of the crystal. Photoconductivity measurements were carried out on the grown crystal. The Second Harmonic Generation (SHG) of the crystal was tested to confirm the nonlinear optical property.

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