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The crystal magnification, characterization, X-ray single crystal structure, thermal behavior, and computational studies of the 2,4,6-trimethylpyridinium picrate Arslan, Nahide Burcu Aydin, Fatma Picric acid 2 4 6-Collidine Thermal properties X-ray structure determination Molecular electrostatic potential 6-Trimethylpyridinium picrate A crystal of organic salt, 2,4,6-trimethylpyridinium picrate (TMPPc), was synthesized and magnified by slow evaporation in a polar aprotic solvent and characterized by 1H NMR, 13C NMR, and FT-IR spectroscopic methods. X-ray diffraction analysis of the crystal structure of the compound TMPPc showed the presence of a monoclinic space group with a = 4.0174(4) Å, b = 27.863(3) Å, c = 13.9247(17) Å, β = 95.741(4)°, V = 1550.9(3) Å3, Z = 4, T = 296 K, μ(MoKα) = 0.123 mm-1, Dcalc = 1.500 g/cm3, 62749 reflections measured (5.88° ≤ 2Θ ≤ 57.058°), 3911 unique (Rint = 0.0536, Rsigma = 0.0226) which were used in all calculations. The final R1 was 0.0569 (I > 2σ(I)) and wR2 was 0.1710 (all data). Detailed investigation of molecular packing of the TMPPc molecule indicated the presence of intermolecular hydrogen bond between N4-H44···O1 and C13-H13B···O4 that generates C22(14) chain running parallel to the [001] direction. The infrared and Raman spectra of the prepared TMPPc compound were recorded and discussed. The thermal stability of the obtained TMPPc crystal was analysed by TGA/DTG technique and revealed that the crystal was stable up to 162 °C. Density functional theory calculations such as the value of the HOMO and LUMO energy gap, the parameters of the molecular electrostatic potential, the global reactivity and thermodynamic properties of the compound TMPPc were also performed using the DFT/B3LYP method with the level of the 6-311G (d, p) basis set. Atlanta Publishing House LLC 2022-12-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2349 10.5155/eurjchem.13.4.468-477.2349 European Journal of Chemistry; Vol. 13 No. 4 (2022): December 2022; 468-477 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2349/pdf_2349 https://www.eurjchem.com/index.php/eurjchem/article/view/2349/2740 Copyright (c) 2022 Authors