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

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-[(3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)-iminomethyl] phenyl benzoate with B3LYP/6-311G(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/6-311G(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/6-311G(d) basis set. To determine the 1H-NMR and 13C-NMR isotropic shift values, the gauge independent atomic orbital (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 (ΔEg), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), thermodynamics properties; (thermal energies (E), thermal capacity (CV), entropy (S) were calculated.

Keywords

• Schiff base
• Gaussian09W
• GIAO
• UV-vis
• HOMO-LUMO

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