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Directional growth, physicochemical and quantum chemical investigations on Pyridinium 2-carboxylate: 4-nitrophenol (P2C4N) single crystal for nonlinear optical (NLO) applications

Abstract

An organic nonlinear optical (NLO) single crystal of Pyridinium 2-carboxylate: 4-nitrophenol (P2C4N) was grown by Sankaranarayanan-Ramasamy (SR) method using (11-1) plane. Transparent crystal of size 180 mm length and 10 mm diameter was grown within the period of 60 days. The lattice parameter and the molecular structure of the grown crystal were confirmed by single crystal XRD and Nuclear Magnetic Resonance (NMR) spectrum analysis, respectively. The crystalline perfection of SR method grown crystal was evaluated by HRXRD analysis and from the observed result, it is evident that the crystal quality is quite good. The UV-Vis-NIR analysis shows that the SR method grown crystal has good transparency (90%) in the visible and NIR region. The band gap of the title crystal was estimated by Tauc’s plot method and it was found to be 3 eV. The title material is thermally stable upto 141 °C and it has positive photoconductive behaviour. The Vickers microhardness study reveals that the grown crystal belongs to soft material category. The laser damage threshold of P2C4N was found to be 2.9 GW/cm2 and it shows that the grown crystal possesses excellent resistance to high power radiation. The Z-scan study proved that the grown crystal possesses self-defocusing effect and negative nonlinearity. The theoretical spectra were calculated at B3LYP/cc-pVTZ basis set and it was compared with the experimental FT-IR and FT-Raman spectra of the title molecule. The full vibrational assignments of the observed spectra have been proposed by Normal Coordinate Analysis (NCA) followed by force-field calculations. Quantum chemical studies such as optimized geometry, HOMO-LUMO, natural bonding orbital (NBO) analysis, AIM analysis, hyperpolarizability and molecular electrostatic potential (MEP) of the title molecule was analyzed and the results were discussed in detail.

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Publication details

The article was received on 14 Oct 2017, accepted on 01 Feb 2018 and first published on 02 Feb 2018


Article type: Paper
DOI: 10.1039/C7NJ03928J
Citation: New J. Chem., 2018, Accepted Manuscript
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    Directional growth, physicochemical and quantum chemical investigations on Pyridinium 2-carboxylate: 4-nitrophenol (P2C4N) single crystal for nonlinear optical (NLO) applications

    V. Sivasubramani, J. George, M. Senthil Pandian, R. Perumalsamy, K. K. Maurya, P. Pounraj and D. Sajan, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C7NJ03928J

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