Molecular structure conformational analyses, solvent-electronic studies through theoretical studies and biological profiling of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one.

In this present work, the molecule (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one (3BCPO) has been synthesized and the molecular structure has been interpreted experimentally and theoretically in detail. Furthermore, the title molecule has been characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques to have insight in its structural properties. Various methods of DFT (B3LYP, B3PW91and M062X) have been used through 6–311++G(d,p) basis set to optimize the structure of the title compound. Meanwhile, the optimized geometrical parameters, vibrational wavenumbers, electronic properties and Hirshfeld molecular surface analysis have also been performed. The electronic properties namely HOMO-LUMO, UV–Vis and MEP maps have been obtained by IEFPCM model with different solvation effects which is based on TD-DFT methods. The NLO activity of compound has been examined by gas and solvation methods. The donor and acceptor charge transfers mechanism has been explained by the natural bond orbital investigation. Molecular docking has been performed by the AutoDock 1.4.6 program to know the binding interactions of a ligand Interleukin 1 antagonist inhibitor (1ITB). In this present work, we reported a combined experimental and theoretical investigation on molecular structure, Spectroscopic(FT-IR, FT-Raman) studies of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one. The electronic properties namely HOMO-LUMO, UV–Vis and MEP maps have been obtained by IEFPCM model with different solvation effects which is based on TD-DFT methods. The NLO activity of compound has been examined by gas and solvation methods. The donor and acceptor charge transfers mechanism has been explained by the natural bond orbital investigation. Molecular docking has been performed by the AutoDock 1.4.6 program to know the binding interactions of a ligand Interleukin 1 antagonist inhibitor (1ITB). Image 1 • Spectral analysis of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one were investigated. • Solvational electronic properties UV–Vis, HOMO-LUMO, MEP and NLO activities were investigated. • The MEP and Hirshfeld surface have been discussed. • Molecular docking and Thermodynamical properties were analyzed at various temperatures. [ABSTRACT FROM AUTHOR]