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Detailed analytical studies of 1,2,4-triazole derivatized quinoline Somagond, Shilpa Mallappa Wari, Manjunath Ningappa Shaikh, Saba Kauser Jaweed Inamdar, Sanjeev Ramchandra Shankar, Madan Kumar Prasad, Dasappa Jagadeesh Kamble, Ravindra Ramappa UV absorption Hirshfeld surface Cyclic voltammetry Single crystal structure Natural bond orbital (NBO) Time Dependent-Density Functional Theory The present study describes, the X-ray single crystal analysis of 4-((2-chloro-6-methoxyquinolin-3-yl)methyl)-2-phenyl-2H-1,2,4-triazol-3(4H)-one (TMQ). The crystal data for C19H15ClN4O2: monoclinic, space group P21/n (no. 14), a = 7.3314(15) Å, b = 12.459(3) Å, c = 18.948(4) Å, β = 98.322(9)°, V = 1712.5(6) Å3, Z = 4, T = 296.15 K, μ(MoKα) = 0.245 mm-1, Dcalc = 1.423 g/cm3, 5082 reflections measured (3.926° ≤ 2Θ ≤ 38.556°), 1428 unique (Rint = 0.0545, Rsigma = 0.0574) which were used in all calculations. The final R1 was 0.0423 (I >2σ(I)) and wR2 was 0.1145 (all data). The Density functional theory optimized molecular geometries in TMQ agree closely with those obtained from crystallographic studies. The Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energy levels and energy gap were calculated by experimental (UV absorption & Cyclic voltammetry) and theoretical studies in two different solvents. The natural bond orbital analysis was performed to understand the molecular interaction on the basis of stability of molecule arising from hyper-conjugative interaction and charge delocalization. Hirshfeld surface and their related fingerprint plots enabled the identification of significant intermolecular interaction. The molecular electrostatic potential analysis provides the visual image of the chemically active sites and comparable reaction of atoms. Atlanta Publishing House LLC 2019-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/1844 10.5155/eurjchem.10.4.281-294.1844 European Journal of Chemistry; Vol. 10 No. 4 (2019): December 2019; 281-294 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1844/pdf_1844 https://www.eurjchem.com/index.php/eurjchem/article/view/1844/2634 Copyright (c) 2019 Authors