Calculation of Some Theoretical Properties of 3-(p-Methoxybenzyl)-4-(4-Hydroxybenzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One with DFT

Abstract

In this study, the quantum chemical computations of 3-(p-methoxybenzyl)-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one that is a triazole derivaties were calculated using DFT method in the 6-311++G(d,p) basis set. Firstly, the molecule was optimized for the most stable positions of the atoms. The nuclear magnetic rezonans (13C-NMR and 1H-NMR) data were calculated with the GIAO method in the Gaussian O9W package program and the results were compared with the experimental values in the literature. Furthermore, theoretical infrared (IR) vibration frequencies values which were scaled with certain scala factor were obtained using the Veda 4 program. In this study, compound’s thermodynamic parameters such as (entropy S0, heat capacity CV0 and enthalpy H0), geometric properties (bond angle and length), electronic parameters (global hardness (η), electron affinity (A), electronegativity (χ), softness (σ) and ionization potential (I), ELUMO-EHOMO energy gap, HOMO-LUMO energy), dipole moment, mulliken atomic charges were also studied.

Keywords

• DFT
• The Gaussian O9W
• HOMO-LUMO
• NLO.

References

1. Boy, S., Yüksek,H., & Kotan,G. (2022). Calculation of some theoretical properties of 3-(p-methoxybenzyl)-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one with DFT. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 120-128.