Spectroscopic Aspects (Experimental/Theoretical (FT-IR, NMR)) and Electronic Properties of 3-p-Chlorobenzyl-4-[3-(3-methoxybenzoxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Authors : Hilal MEDETALİBEYOĞLU, Haydar YÜKSEK

Pages : 76-98

View : 45 | Download : 8

Publication Date : 2019-12-27

Article Type : Research Paper

Abstract :3 - p -Chlorobenzyl -4-[3-insert ignore into journalissuearticles values(3-methoxybenzoxy);-benzylidenamino]-4,5-dihydro-1 H -1,2,4-triazol-5-one were optimized using DFTinsert ignore into journalissuearticles values(B3LYP);/HF methods and 6-311Ginsert ignore into journalissuearticles values(d); and 3-21G levels. The 13 C-NMR and 1 H-NMR insert ignore into journalissuearticles values(in gas phase/DMSO solvent with GIAO method);, FT-IR and UV-vis spectral values were performed using Gaussian09W program package. Theoretical spectral values of the molecule were calculated and compared with experimental data.    The FT-IR spectrums were drawn the same methods and levels. Furthermore,   the molecular potential surfaces such as the molecular electrostatic potential insert ignore into journalissuearticles values(MEP);,   electron density, electron spin potential insert ignore into journalissuearticles values(ESP);, total density and contour maps of titled molecule have been drawn. The electron affinity insert ignore into journalissuearticles values(A);, electronegativity insert ignore into journalissuearticles values(χ);, global hardness insert ignore into journalissuearticles values(η);/softness insert ignore into journalissuearticles values(σ);, ionization potential insert ignore into journalissuearticles values(I);, E LUMO -E HOMO energies, energy gap insert ignore into journalissuearticles values(ΔE);, thermal capacity insert ignore into journalissuearticles values(CV);, mulliken atomic charges, entropy insert ignore into journalissuearticles values(S);, total energy,   thermal energies insert ignore into journalissuearticles values(E);,   bond angles, dipole moments and bond lengths of the molecule were performed with Gaussian09W program.
Keywords : 1, 2, 4 triazol 5 one, 6 311G d, 3 21G, GIAO

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