Experimental (Ft-Ir, 13c/ 1h-Nmr) and Dft Studies of 3-(P-Methylbenzyl)-4-(4-Methylthiobenzylidenamino-4,5-Dihydro-1h-1,2,4-Triazol-5-One

Abstract

The 3-(p-Methylbenzyl)-4-(4-methylthiobenzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Schiff base was synthesized for investigated some theoretical properties. Firstly, the molecule was optimized with density functional theory (DFT) method and at the 6-311++G(d,p) basis set of Gaussian 09 program. From the optimized geometry of the molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy and thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), electronic calculations (global hardness (η), electron affinity (A), electronegativity (χ), ionization potential (I), softness (σ)), dipole moments, bond lengths, bond angles, the mulliken charges, the molecular surface maps (molecular electrostatic potential (MEP), the electron density, MEP contour and the total density), the energy gap (ΔEgap = ELUMO-EHOMO), IR vibrational frequency, the electric dipole moment, the static polarizability (α) and the static first-order hyperpolarizability (β) values were calculated with B3LYP/ 6-311++G (d, p). Finally, the 1H NMR and 13C-NMR chemical shift values was calculated with gauge independent atomic orbital (GIAO) method. All theoretical spectral data were compared with experimental data obtained from the literature and regression analysis graphs were drawn.

Keywords

• B3LYP
• DFT
• HOMO-LUMO
• GIAO.

References

1. Kotan, G., Beytur, M. & Yuksek, H. (2022). Experımental (ft-ır, 13c/ 1h-nmr) and dft studies of 3-(p methylbenzyl)-4-(4-methylthıobenzylidenamino-4,5-dihydro-1h-1,2,4-triazol-5-one. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 49-57.