Theoretical Investigation of Spectroscopic and Thermodynamic Properties of 1-Acetyl-3-methyl-4-[3-(3-methoxybenzoxy)benzylidenamino]-4,5- dihydro-1H-1,2,4-triazol-5-one by 6-311G(d) and 3-21G HF/DFT(B3LYP) Methods

Abstract

In this study, theoretically spectral and thermodynamic values of 1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was calculated and compared with experimental values. For this purpose, firstly, this compound has been optimized using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets. ¹H-NMR and ¹³C-NMR spectral values were calculated according to the method of GIAO using Gaussian G09W Software program. Theoretical and experimental values were plotted according to dexp=a+b. d calc. The standard error values were found via the Sigma plot with regression coefficient of a and b constants. Futhermore, the vibrational frequency of title compound have been calculated by using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets and these values are multiplied with appropriate adjustment factors. In the identification of calculated IR data was used the veda4f program. Also, the molecular structure, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO), electronic transition, Natural Bonding Orbital (NBO) analysis, total static dipole moment (µ), the mean polizability (<α>), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (<β>), electronegativity(c), hardness(h), molecular electrostatic potential maps (MEP) and Mulliken atomic charges of 1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy) benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been investigated by using DFT(B3LYP) and HF levels with 6-311G(d) and 3-21G basis sets.

Keywords

• 4
• 5-Dihydro-1H-1
• 2
• 4-triazol-5-on
• Gaussian 09W
• GIAO
• B3LYP
• HF
• 6-311G(d)
• 3-21G basis sets

References

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