Quantum Chemical and Spectroscopic Characterization of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one: A DFT-Based Study
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Kafkas University, Faculty of Arts and Sciences, Department of Chemistry, Kars
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Kafkas University, Faculty of Arts and Sciences, Department of Chemistry, Kars
Abstract
A novel 1,2,4-triazole derivative, 3-benzyl-4-[3-(3-methoxybenzoxy)-benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (BDO), was synthesized and characterized by FT-IR, UV-Vis, and NMR (¹H, ¹³C) spectroscopy. Density functional theory (B3LYP/6-311G(d)) calculations revealed a HOMO-LUMO gap of 4.37 eV, indicating high stability. Global reactivity descriptors-ionization potential (6.16 eV), electron affinity (1.79 eV), and electrophilicity index (3.60 eV)—also suggest that BDO is stable and moderately reactive. Molecular electrostatic potential analysis identified electrophilic and nucleophilic regions. Theoretical NMR chemical shifts closely matched experimental data. Time-dependent DFT with the IEFPCM model was used to analyze UV-Vis absorption spectra in ethanol solvent. Experimental and theoretical results showed strong agreement, validating the computational approach for describing BDO's properties.
Keywords
Schiff bases,density functional theory,quantum chemical calculations,global reactivity
How to Cite
MEDETALİBEYOĞLU, H., & YÜKSEK , H. (2026). Quantum Chemical and Spectroscopic Characterization of 3-Benzyl-4-[3-(3-methoxybenzoxy)-benzylideneamino]-4,5-dihydro-1H-1,2,4-triazol-5-one: A DFT-Based Study. MAS Journal of Applied Sciences, 11(1), 148–167. https://doi.org/10.5281/zenodo.19122339
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Haydar YÜKSEK
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