In Silico Calculations of 2-Methoxy-6-[(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)-iminomethyl] Phenyl Benzoate

Authors : Murat BEYTUR, Haydar YUKSEK

Pages : 54-62

Doi:10.55549/epstem.1055598

View : 62 | Download : 7

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :Schiff`s bases are significant compound for organic chemistry. In the last year, computational properties of Schiff bases were examined on a computer. In this study, we investigated theoretical features of 2-methoxy-6-[insert ignore into journalissuearticles values(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl);-iminomethyl] phenyl benzoate with B3LYP/6-311Ginsert ignore into journalissuearticles values(d); basis set. All quantum chemical calculations were carried out using the Gaussian09W program package and the Gauss View molecular visualization program. The IR vibrational frequency values of the titled compound were calculated using B3LYP/6-311Ginsert ignore into journalissuearticles values(d); basis set. The vibrational spectral analysis was carried out using infrared spectroscopy in the range 4000-400 cm-1 for titled compound. The IR vibrational frequency values were defined using the veda4f software. The 1H-NMR and 13C-NMR spectral values of the titled compound were calculated utilizing the B3LYP/6-311Ginsert ignore into journalissuearticles values(d); basis set. To determine the 1H-NMR and 13C-NMR isotropic shift values, the gauge independent atomic orbital insert ignore into journalissuearticles values(GIAO); methodology was used. The UV-vis spectral calculations in the ethanol solvent of the titled compound were performed via the same basis set. TD-DFT computations in ethanol solvent were used to identify the UV-Vis spectral analyses. In addition, dipole moments, LUMO-HOMO, total energy, and electronic properties; ELUMO-EHOMO energy gap insert ignore into journalissuearticles values(ΔEg);, electronegativity insert ignore into journalissuearticles values(χ);, electron affinity insert ignore into journalissuearticles values(A);, global hardness insert ignore into journalissuearticles values(η);, softness insert ignore into journalissuearticles values(σ);, ionization potential insert ignore into journalissuearticles values(I);, thermodynamics properties; insert ignore into journalissuearticles values(thermal energies insert ignore into journalissuearticles values(E);, thermal capacity insert ignore into journalissuearticles values(CV);, entropy insert ignore into journalissuearticles values(S); were calculated.
Keywords : Schiff base, Gaussian09W, GIAO, UV vis, HOMO LUMO

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