Theoretical (B3lyp) and Spectroscopic (Ft-Ir, 1h-Nmr and 13c-Nmr) Investigation of 2- Methoxy-6-[(3-(P-Methylbenzyl)-4,5-Dihydro-1h-1,2,4-Triazol-5-One-4-Yl)-Azomethin]-Phenyl Benzoate

Abstract

Density functional theory (DFT) is an inexpensive approach used to study the molecular structure, many theoretical properties, biological activities and electronic properties of simple and complex compounds. In this study, the all quantum chemical studies of 2-Methoxy-6-[(3-(p-methylbenzyl)-4,5-dihydro-1H-1,2,4-triazol-5-one-4-yl)-azomethin]-phenyl Benzoate molecule were calculated using the DFT(B3LYP) method with 6-311++G(d,p) basis set. For use in all these computational processes, initially the molecule was optimized. Thus, the most stable state of atoms was reached. Then, the calculations of carbon-13 and proton-NMR isotropic shift values were performed in the solvent (DMSO) and gaseous with "the gauge-independent atomic orbital" (GIAO). Infrared (FT-IR) vibration frequency values were calculated from the Veda4f program. The theoretical vibration frequency values were compared with the experimental IR values. Experimental data obtained from the literature. In addition, the electronic properties (chemical hardness and softness, ionization potential (I), electronegativity (χ), electron affinity (A), electrophilic and nucleophilic index), ΔEg energy gap, HOMO-LUMO energies, the geometric properties (bond angle and length), the thermodynamic properties (thermal capacity (CV), entropy (S), thermal energy (E), dipole moment, mulliken atomic charge values, molecular electron potential (MEP), total density and contour surface maps and the total energy of the molecule were determined.

Keywords

• 6-31 G(d
• p)
• DFT
• DMSO
• FT-IR.

References

1. Kotan, G. & Yüksek, H. (2022). Theoretical (B3lyp) and spectroscopic (ft-ır, 1h-nmr and 13c-nmr) investigation of 2- methoxy-6-[(3-(p-methylbenzyl)-4,5-dihydro-1h-1,2,4-triazol-5-one-4-yl)-azomethin]-phenyl benzoate. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 20, 84-93.