Synthesis, spectral characterization (FT-IR, FT-Raman and NMR) and Quantum computational analysis of (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop‑2-en-1-one

• Published in: Chemical Data Collections 2020-08, Vol.28, p.100415, Article 100415
• Main Authors: Jamalis, Joazaizulfazli, Sebastian, S., Margreat, S. Sangeetha, Subashini, K., Ramalingam, S., Al-Maqtari, Helmi Mohammed, Periandy, S., Xavier, S.
• Format: Article
• Language: English
• Subjects: Bromophenyl; DFT; Heterocycle; Molecular docking
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2020.100415

•The molecular geometry of the compound analyzed using the XRD studies.•Complete vibrational assignments are made by VEDA program.•The NMR chemical shifts (13C and 1H) of the atoms were computed and compared with the recorded spectrum.•The NBO, HOMO and LUMO analysis were also performed by DFT approach.•Molecular docking analysis has been carried out for Hepatitis C virus with BTBP molecule. The newly synthesized (E)-1-(4-Bromophenyl)-3-(5-bromothiophen-2-yl)prop‑2-en-1-one (BTBP) was analyzed by FT-IR (4000–400 cm−1) and FT-Raman (4000–100 cm−1) spectra in solid phase and 1H and 13C NMR in DMSO solution. The optimized geometry of the compound was computed by B3LYP gradient computation employed with high level B3LYP/6–311G(d,p) basis sets. The recorded vibrational wavenumber were compared with theoretical wavenumbers by the same level of theory. The fundamental modes have been assigned by computing Total Energy Distribution (TED). Mulliken charges and natural charges are also predicted. The reactive centers are found from the molecular electrostatic potential and the atomic charges. The computed HOMO-LUMO mappings reveal the different charge transfer possibilities within the molecule. Natural bond orbital analysis was computed and possible transition were correlated with electronic transitions. Molecular docking suggest that the title compound might exhibit inhibitory activity against Hepatitis C virus (PDB ID: 2HD0). [Display omitted]