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

Gül KOTAN; Faruk KARDAŞ

doi:10.32571/ijct.900979

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

Authors : Gül KOTAN, Faruk KARDAŞ

Pages : 42-51

Doi:10.32571/ijct.900979

View : 41 | Download : 8

Publication Date : 2021-06-30

Article Type : Research Paper

Abstract :The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-insert ignore into journalissuearticles values(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 6-31Ginsert ignore into journalissuearticles values(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-NMRinsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(η);, electronegativity insert ignore into journalissuearticles values(χ);, ionization potential insert ignore into journalissuearticles values(I);, chemical softness insert ignore into journalissuearticles values(σ);, electron affinity insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(ESP);, molecular electrostatic potential insert ignore into journalissuearticles values(MEP);, the total density, the electron density, the electrostatic potential of the molecule were designated. Additionaly, the non linear optical insert ignore into journalissuearticles values(NLO); properties of the molecule were investigated
Keywords : GIAO, Veda4f, MEP, HOMO, LUMO, NLO

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