TY  - JOUR
TI  - 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
AB  - The molecular structure optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro- 1H-1,2,4-triazol-5-one was obtained using the HF method and"B3LYP, B3PW91" functionals in the DFT method at the 6-31G (d, p) basis sets. The structure characterization performedusing infrared (FT-IR), 13C-NMR and 1H-NMR spectral tools.Computational IR data was obtained at the Veda4f program.Theoretical 1H/ 13C-NMR(DMSO) isotropic shift values wereassigned according to the GIAO method in the DMSO solvent.All the experimental data were available in the literature, thesevalues are consistent with the calculated. Also, the theoreticalresults of different functionals were compared with each other.The HOMO-LUMO energies and energy difference (eV) werecalculated and three-dimensional images are drawn. The noneed to use the electronic parameters have been found using theenergy difference (ΔE). The thermodynamics properties,mulliken atomic charges, geometric properties, dipolemoments, total energy were calculated. The non linear optical(NLO) analysis was carried out. Additionally, with the MEPsurface map, the nucleophilic and electrophilic regions of themolecule were determined.
AU  - KARDAŞ, Faruk
AU  - Kotan, Gül
DO  - 10.32571/ijct.900979
PY  - 2021
JO  - International Journal of Chemistry and Technology (IJCT)
VL  - 5
IS  - 1
SN  - 2602-277X
SP  - 42
EP  - 51
DB  - TRDizin
UR  - http://search/yayin/detay/450247
ER  -