Abstract

Hacer Gümüş66319* and Cengiz İpek66320

In this study, quantum chemical calculations of 1-(2’-Thiophen)-3-(2,3,5-trichlorophenyl)-2-propen-1-one have been performed using Gaussian 09 program. Theoretical computational analysis data of the molecule in the ground state have been calculated using HSEH1PBE (The exchange part of the screened Coulomb potential of Heyd, Scuseria, and Ernzerhof) and Becke’s 3-Parameter (B3LYP) hybrid functional using B exchange and, Lee-Yang-Par (LYP) correlation levels of Density Functional Method (DFT) with the 6-311++G(d,p) basis set. The effect of temperature on the 1-(2´-Thiophen)-3-(2,3,5-trichlorophenyl)-2-propen-1-one and its thermodynamic parameters entropy, enthalpy, and heat capacity have been analyzed. Mulliken, Natural Bond Orbital (NBO) charges and Atomic Polar Tensor (APT) charges of the investigated molecule have also been calculated. In addition, the molecular frontier orbital energies Highest Occupied Molecular Orbital (HOMO), HOMO-1, Lowest Unoccupied Molecular Orbital (LUMO) and LUMO+1) of the 1-(2´-Thiophen)-3-(2,3,5-trichlorophenyl)-2-propen-1-one have been calculated. Finally, Molecular Docking (MD) study has been carried out with the help of AutoDock computational program.