Theoretical (6-311G(d,p)/ 3-21G) and Spectroscopic (13C/ 1H-NMR, FT-IR) Analyses pf 3-Propyl-4-[3-(2-Methylbenzoxy)-Benzylidenamino]-4,5-Dihydro-1h-1,2,4-Triazol-5-One Molecule

Authors : Songul ULUFER-BULUT, Gul KOTAN, Haydar YUKSEK

Pages : 42-53

Doi:10.55549/epstem.1055594

View : 22 | Download : 5

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :The molecule was studied with the method Density Functional Theory insert ignore into journalissuearticles values(DFT); using two different the basis sets insert ignore into journalissuearticles values(6-311Ginsert ignore into journalissuearticles values(d,p);/ 3-21G); in the Gaussian 09W program. First, the most stable three-dimensional shape of the molecule was determined with the GaussView5.0 program insert ignore into journalissuearticles values(Dennington et al., 2009);. Based on the structure of this optimized molecule,`spectroscopic properties`insert ignore into journalissuearticles values(FT-IR, 13C/ 1H-NMR);, the electronic properties insert ignore into journalissuearticles values(electron affinity insert ignore into journalissuearticles values(A);, ionization potential insert ignore into journalissuearticles values(I);, electronegativity insert ignore into journalissuearticles values(χ);, chemical hardness and softness, electrophilic and nucleophilic index);, HOMO-LUMO energies and ΔEg energy, the geometric properties insert ignore into journalissuearticles values(bond length and angle); ve the thermodynamic properties insert ignore into journalissuearticles values(thermal energy insert ignore into journalissuearticles values(E);, thermal capacity insert ignore into journalissuearticles values(CV);, entropy insert ignore into journalissuearticles values(S);); were calculated with DFT/ 6-311Ginsert ignore into journalissuearticles values(d,p); and 3-21G. In addition, the total energy of the molecule, mulliken atomic charge values, dipole moment, molecular electron potential insert ignore into journalissuearticles values(MEP);, total density and contour surface maps were determined. The electrophilic and nucleophilic regions of the structure were confirmed. Theoretical calculations of 13C/ 1H-NMR isotropic shift values were performed in gas phase and solvent insert ignore into journalissuearticles values(DMSO); acording to GIAO method and regression analyzes were by compare with experimental values of computational data. R2 values were calculated and regression graphs were created. FT-IR insert ignore into journalissuearticles values(Infrared); 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.
Keywords : 1, 2, 4 Triazole 5 one, Giao, Mep, Homo Lumo