Experimental and theoretical characterization of 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3h-1,2,4-triazol-3-thion molecule

This study was carried out in two stages, experimental characterization and theoretical characterization. In the first stage of our study, the purity of the 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thion molecule in the synthesis stage was tested by thin layer chromatography and elemental analysis. Also, IR, 1H-NMR and 13C-NMR spectra were recorded and some physical parameters were determined. In the second stage of our study, conformation analysis of 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thion molecule was performed and stable conformers were determined. Vibration spectra of each stable conformer of the molecule, 1H and 13C NMR chemical shift values and geometric parameters were calculated and compared with experimental data. In addition, molecular electrostatic potential map (MEP), energy levels of molecular orbitals (HOMO-LUMO) and some thermodynamic data of this synthesized compound were calculated. The most stable conformers of the free 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thion molecule Density Function Theory (DFT) within the Ab-initio method and Hartree-Fock (HF) method aug-cc-pVTZ was determined using the base set. Gaussian 09W package program and a personal computer were used for theoretical studies.