Growth, physicochemical and quantum chemical investigations on 2-amino 5-chloropyridinium 4-carboxybutanoate – an organic crystal for biological and optoelectronic device applications

作者: B. Babu , J. Chandrasekaran , B. Mohanbabu , Yoshitaka Matsushita , M. Saravanakumar

DOI: 10.1039/C6RA15791B

关键词: Analytical chemistryTauc plotLattice constantHyperpolarizabilitySingle crystalCrystal structureCrystalCrystallographyChemistryOrthorhombic crystal systemBand gap

摘要: Optically transparent organic single crystals of 2-amino 5-chloropyridinium 4-carboxybutanoate (2A5C4C) with sizes 7 × 4 2 mm3 were grown by a slow evaporation solution growth technique at room temperature using methanol solvent. The lattice parameter values the evaluated crystal XRD; results confirmed that 2A5C4C belongs to orthorhombic system cell parameters = 5.1858 A, b 14.501 A and c 15.963 A. crystalline phases quality ascertained powder XRD high resolution (HRXRD) studies, respectively. structure various functional groups present in 1H, 13C NMR FTIR analysis. optical absorption, transmittance lower cutoff wavelength identified UV-Vis-NIR studies. band gap was estimated from Tauc plot found be about 3.68 eV. charge transport mechanism photoconducting nature analyzed dielectric photoconductivity obtained compared previously reported values. In order analyze thermal mechanical stability properties crystal, TG/DTA Vickers microhardness studies performed. laser-induced surface damage threshold for measured Nd:YAG laser. Powder SHG analysis also carried out samples Kurtz Perry second harmonic generation (SHG) technique; KDP as reference. theoretical molecular electrostatic potential, HOMO–LUMO, natural bonding orbital (NBO) first hyperpolarizability molecule calculated discussed detail. Moreover, hydrogen bonded transfer screened its pharmacological antioxidant activity against 2,2-diphenyl-1-picrylhydrazyl (DPPH) peroxide (H2O2) radicals.

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