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

Abstract

The molecule was studied with the method Density Functional Theory (DFT) using two different the basis sets (6-311G(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 (Dennington et al., 2009). Based on the structure of this optimized molecule,"spectroscopic properties"(FT-IR, 13C/ 1H-NMR), the electronic properties (electron affinity (A), ionization potential (I), electronegativity (χ), chemical hardness and softness, electrophilic and nucleophilic index), HOMO-LUMO energies and ΔEg energy, the geometric properties (bond length and angle) ve the thermodynamic properties (thermal energy (E), thermal capacity (CV), entropy (S)) were calculated with DFT/ 6-311G(d,p) and 3-21G. In addition, the total energy of the molecule, mulliken atomic charge values, dipole moment, molecular electron potential (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 (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 (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.