Theoretical investigation of some 1,2,4-triazole-based molecules synthetized

Abstract In this study, theoretical calculations were made and interpreted to obtain chemical, nonlinear optical properties and antibacterial activity parameters of 14 registered heterocyclic 4, 5-dihydro-1H-1, 2, 4-triazole-5-one derivatives in the literature. For this purpose, first of all, 14 compounds registered in the literature and two main structures were optimized to find the minimum energy and the most stable structure by using the “B3LYP/6-311++G (d, p)” methods. HOMO–LUMO energies calculated from these optimized structures, energy differences and chemical parameters derived from HOMO–LUMO energies ( I; Ionization potential, A; electron affinity, ΔE; Energy Gap, χ; electronegative σ; molecular softness, ω; Electrophilic Index, ε; Nucleophilic Index, μ; Chemical Potential) values were determined. In addition to chemical parameters, polar calculations were made for nonlinear optical properties, and it was evaluated whether the compounds could be optical materials. Finally, the antimicrobial properties of the molecules were calculated theoretically and compared with the experimental results by calculating the volume.