Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one
In this work, a triazole derivative that is commonly employed in industry, healthcare, particularly the pharmaceutical sector, was theoretically analyzed. The spectroscopic, electronic, thermodynamic, HOMO-LUMO, MEP and NLO properties of molecule were calculated. The molecule optimized with 6-311G(d,p) basis set and DFT(B3LYP) method. The structural properties such as dipole moment (µ), the total energy, electronic properties (electron affinity, molecular softness, ionization potential, molecular hardness and electronegativity), thermodynamic of molecule were determined. The infrared (FT-IR) vibrational data of molecule were determined with Veda 4 software set. The 1H and 13C NMR calculations spectral data were obtained using the GIAO approach in the same basis set and than chemical shift values were compared with experimental data in literature. Also, the surface map such as MEP were obtained and thus, the electrophilic and nucleophilic moieties were shown on the compound. The nonlinear optical properties (NLO) were investigated and the results were evaluated according to the urea reference. Finally, the spectral and structural data of 1,2,4-triazole derivative compound were obtained and assessed in this theoretical study.
@article{2024,title={Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one},abstractNode={In this work, a triazole derivative that is commonly employed in industry, healthcare, particularly the pharmaceutical sector, was theoretically analyzed. The spectroscopic, electronic, thermodynamic, HOMO-LUMO, MEP and NLO properties of molecule were calculated. The molecule optimized with 6-311G(d,p) basis set and DFT(B3LYP) method. The structural properties such as dipole moment (µ), the total energy, electronic properties (electron affinity, molecular softness, ionization potential, molecular hardness and electronegativity), thermodynamic of molecule were determined. The infrared (FT-IR) vibrational data of molecule were determined with Veda 4 software set. The 1H and 13C NMR calculations spectral data were obtained using the GIAO approach in the same basis set and than chemical shift values were compared with experimental data in literature. Also, the surface map such as MEP were obtained and thus, the electrophilic and nucleophilic moieties were shown on the compound. The nonlinear optical properties (NLO) were investigated and the results were evaluated according to the urea reference. Finally, the spectral and structural data of 1,2,4-triazole derivative compound were obtained and assessed in this theoretical study.},author={Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek },year={2024},journal={European Journal of Science and Technology}}
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek . 2024 . Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one . European Journal of Science and Technology.DOI:10.5281/zenodo.14202328
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek .(2024).Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one.European Journal of Science and Technology
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek ,"Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one" , European Journal of Science and Technology (2024)
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek . 2024 . Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one . European Journal of Science and Technology . 2024. DOI:10.5281/zenodo.14202328
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek .Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one. European Journal of Science and Technology (2024)
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek .Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one. European Journal of Science and Technology (2024)
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Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek . (2024) .Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one European Journal of Science and Technology
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek . Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one . European Journal of Science and Technology . 2024 doi:10.5281/zenodo.14202328
Songül Boy-Songül Boy -Gül Kotan -Haydar Yüksek ."Spectroscopic, Thermodynamic, Electronic, HOMO-LUMO, MEP and NLO Analyses of 3-(Benzyl)-4-(3-Acetoxy-4-methoxybenzylideneamino)-4,5-dihydro-1H-1,2,4-triazol-5-one",European Journal of Science and Technology(2024)
