Structural and theoretical study based on DFT calculations of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Abstract

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT method at the 6-31G(d,p) basis sets. The experimental spectral investigations of molecule performed using FT-IR values and 1H/13C-NMR chemical shifts. Computational IR data was determined at the Veda4f program. Thereotical 1H- and 13C-NMR(DMSO) isotropic shift values were calculated according to GIAO method. The experimental spectral values were compared with computed data. Experimental data obtained from the literature. Also, the theoretical results obtained with different methods and functionals were compared with each other. Furthermore, chemical hardness (η), electronegativity (χ), ionization potential (I), chemical softness (σ), electron affinity (A) parameters were determined with HOMO-LUMO energies calculations. Thermodynamics properties, mulliken atomic charges, geometric properties, dipole moments, total energy were calculated and the molecular surfaces such as the electron spin potantial (ESP), molecular electrostatic potential (MEP), the total density, the electron density, the electrostatic potential of the molecule were designated. Additionaly, the non linear optical (NLO) properties of the molecule were investigated

Keywords

• GIAO
• Veda4f
• MEP
• HOMO
• LUMO
• NLO

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