Synthesis and Theoretical Characterization of 4-(p-tollyl)-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione Using Experimental and Quantum Chemical Calculations.

The aim of the study was to synthesize 4- (p-tollyl) -5- (thiophene-2-yl) -2,4-dihydro-3H-1,2,4-triazole-3-thione and detect its experimental quantum chemical properties. 4-(p-tollil)-5-(tiyofen-2-il)-2,4-dihidro-3H-1,2,4-triazol-3-tiyon synthesized using by nucleophilic sübstitüsyon reaction. title compound has been characterized both experimentally theoretically calculations spectral techniques. molecular geometry, vibrational frequencies, 1H 13C NMR shifts in ground state were calculated density functional method (B3LYP) with 6–311G(d, p) basis set. It seen that infrared nuclear magnetic resonance values compatible values. To determine conformational flexibility, energy profile obtained DFT respect selected torsion angle, which varied from 180°to +180°in steps 20°. In addition, HOMO- LUMO energies this structure calculated.