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 andthermodynamic values of1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one was calculated andcompared with experimental values. For this purpose, firstly, this compound hasbeen optimized using 6-311G(d) and 3-21G HF/DFT(B3LYP) basis sets. 1H-NMRand 13C-NMR spectral values were calculated according to the methodof GIAO using Gaussian G09W Software program. Theoretical and experimentalvalues were plotted according to dexp=a+b. d calc. The standard error values were found via theSigma plot with regression coefficient of a and b constants. Futhermore, thevibrational 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 withappropriate adjustment factors. In the identification of calculated IR data wasused the veda4f program. Also, the molecular structure, the highest occupiedmolecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO), electronictransition, 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 of1-acetyl-3-methyl-4-[3-(3-methoxybenzoxy) benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have beeninvestigated by using DFT(B3LYP) and HF levels with 6-311G(d) and 3-21G basissets.