Second- and third-order nonlinear optical and quantum chemical studies on 2-amino-4-picolinium-nitrophenolate-nitrophenol: A phasematchable organic single crystal

• A organic NLO compound 2A4PNN has been synthesized and grown for the first time.
• It exhibited good SHG efficiency and an ability to get phasematched.
• Z-scan technique results revealed the self focusing nature of the crystal.
• The quantum chemical studies have been performed for the first time for 2A4PNN.

The title compound, 2-amino-4-picolinium-nitrophenolate-nitrophenol (2A4PNN), has been synthesized and optical quality single crystals of 2A4PNN were grown by solution growth technique. The crystal structure was solved by single crystal X-ray diffraction method. The 2A4PNN molecule was found to possess intermolecular herringbone structure and to crystallize in orthorhombic crystal system with a noncentrosymmetric space group of Pna21 (Point group mm2). The functional groups of 2A4PNN were confirmed through FT-IR and Raman vibrational spectroscopic studies and NMR spectrum was recorded to study its molecular structure. The UV–Vis and photoluminescence spectra were recorded to explore its optical transmittance and emission properties respectively. The SHG efficiency and phasematchability were investigated through Kurtz and Perry powder technique using sieved/graded powders derived from polycrystals of 2A4PNN. The laser damage threshold studies of 2A4PNN single crystal were performed on (1 0 0) plane using a pulsed Nd:YAG laser (1064 nm). The third-order optical properties of 2A4PNN single crystal were measured by Z-scan technique. In addition, the quantum chemical studies were performed on the isolated 2A4PNN molecule using density functional theory (DFT) calculations at the B3LYP/6-311++G (d, p) basis set.

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