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.
• Format: Article
• Published: Elsevier B.V. 2021
• Subjects: QD Chemistry
• Online Access: 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...