Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one

• Main Authors: Margreat, S. Sangeetha, Ramalingam, S., Al-Maqtari, Helmi Mohammed, Jamalis, Joazaizulfazli, Sebastian, S., Periandy, S., Xavier, S.
• 格式: Article
• 出版: Elsevier B.V. 2021
• 主題: QD Chemistry
• 在線閱讀: http://eprints.utm.my/id/eprint/96890/; http://dx.doi.org/10.1016/j.cdc.2021.100701

The compound (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one (DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1H and13C NMR spectroscopic tools. The Gaussian computations were carried out by DFT method using B3LYP functional and 6–311G(d,p) as basis sets. The 13CNMR and 1H NMR were calculated by using the Gauge Independent Atomic Orbital (GIAO) method. AIM topology analysis was done on the molecule. NBO analysis was used to study the donor – acceptor interaction in the molecule. Chemical reactive site of the molecule was analyzed in MEP profile. The significance of Mulliken charge in the molecule and corresponding charge in Fukui function were also discussed. The different density of states was also computed by the same method. Various thermodynamic parameters were also discussed at various temperatures. Molecular docking was carried out using Autodock programming package for DClTP compound which exhibits the inhibitor human chorionic gonadotropin protein.