02 ORTEP representation and geometry optimization Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate Sofian Gatfaoui(1), Noureddine Issaoui(2) and Houda Marouani(1) (1) Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte,7021 Zarzouna, Bizerte, Université de Carthage, Tunisie. (2) Quantum Physics Laboratory, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia. Organic nitrates attract attention from several research laboratories for the reason that these organic-inorganic hybrid compounds represent a class of high performance materials because of their interesting physicochemical and biological properties. In this work, we report the preparation, structural investigation, geometric optimization, Hirshfeld surfaces analysis, antioxidant activity and molecular docking behaviors of a new organic nitrate, (C2H4N3)NO3 (TAN). INTRODUCTION 01 ² 02 ORTEP representation and geometry optimization Experimental N1 O1 O2 O3 N4 C2 C1 N2 N3 H4 H2 H3 H1 HNO3 Evaporation at room temperature + Ethanol The stable form of our material possesses an overall energy equal to -523.321 Hartree and a dipole moment of order 5.56 Debye. Our calculation shows also that the binding energy between of the organic cation and the inorganic-anion is equal to -121.77 kcal/mol. The asymmetric unit of the title salt consists of one nitrate anion and one 1H-1,2,4-triazole-4-ium cation 04 Hirshfeld surface analysis Unit of the title salt (C2H4N3) NO3 03 Crystallization Crystal data Empirical formula : (C2H4N3)NO3 Formula weight (g/mol) = 132.09 F(000) = 272 Crystal system : Monoclinic Space group : P21/c a = 8.8517 (15) Å Z = 4 V = 511.89 (15) Å3 b = 8.3791 (15) Å c = 7.1060 (11) Å β = 103.776 (7)° ρcal. = 1.714 g.cm−3 Crystal size (mm): 0.46 × 0.35 × 0.07 Crystal habit : Prism Colourless Linear absorption factor: μ (Mo Kα )= 0.16 mm−1 Crystallographic results Observed reflections (I > 2σ(I)): 994 Refined parameters : 82 Reliability Factor R: 0.062 Rw: 0.152 Esd: 1.19 D/ (max) < 0.001 The representation in dnorm shows a surface with a color scheme: red, blue and white, where red spots show the shortest intermolecular contacts that are assigned to interactions N-H ... O and C-H ... O. The presence of π-π stacking interactions is justified by the appearance of red triangle on the Hirshfeld surface mapped with shape index and in the flat regions on the Hirshfeld surfaces mapped with curvedness. The O ... H / H ... O contacts have the largest contribution on the Hirshfeld surface (57.4%), they are attributed to the N-H ... O and C-H ... O hydrogen-bonding interactions, and appear as two sharp symmetric spikes in two-dimensional fingerprint maps around a sum of de + di ~ 1.8 Å. Percentage of various intermolecular contacts for the title compound. O...H/H…O de + di ̴ 1.8 Å < Ʃ(Rvdw) 06 Molecular docking behaviors 05 Infrared spectroscopy The exploration of the ligand-enzyme interactions has great importance in understanding the intrinsic mechanism of inhibitor behaviors of the potent antifungals. Regarding these matters, we investigate the molecular docking characteristics of TAN with saccharomyces cerevisiae CYP51 and compare to that of fluconazole, itraconazole, posaconazole, and voriconazole. CONCLUSION A novel nitrate (C2H4N3)NO3 has been synthesized at room temperature and characterized by biophysicochemical methods. Its structure is proved and resolved by single-crystal X-ray crystallo-graphy. The Hirshfeld surface analysis discloses the percentage of intermolecular contacts of the title compound. The vibrational absorption bands were identified by infrared spectroscopy. The dielectric measurements show the quality of the semiconductor for our compound. Furthermore this compound was found to be the applicant exhibiting antioxidant property; this is demonstrated by scavenging DPPH radicals, ABTS radicals, reducing property and slight hydroxyl radical scavenging to that of ascorbic acid. 08 Impedance spectroscopy 07 Antioxidant activity The results of antioxidant activity show that free radical scavenging activity of TAN was increased via amination process. Promotion of antioxidant activity may be attributed to replacing hydroxyl groups with free amine groups. Obtained results confirm functionality of antioxidant potency of TAN. σ ~ 10-6(Ω-1cm-1) Ea= 0.11eV Material : Semiconductor