Abstract
The present paper describes the single-crystal X-ray structure of Z-3-(4-bromophenyl)-3-chloroacrylaldehyde (BCA). Hirshfeld Surface analysis was performed, providing insight into intermolecular interactions for the first time. The compound crystalizes in the monoclinic system with a space group P21/c and unit cell dimensions of a =3.9327(4) Å, b=18.5517(19), c=12.2749(14) and V=894.77(16)Å3. Z-3-(4-bromophenyl)-3-chloroacrylaldehyde was characterized using 13C and 1H NMR spectroscopy, and its thermal stability assessed with a thermogravimetric analyzer. Optical properties were investigated through UV-Visible absorption and emission spectroscopy. Density Functional Theory (DFT) calculations were performed using B3LYP theory with a basis set of SDD. HOMO-LUMO calculations, conceptual DFT and its global reactivity descriptors like hardness, electronegativity and electrophilicity of molecule were studied using G16W software. The energy gap of 4.17eV obtained from HOMO-LUMO molecular orbital energy shows that the compound is hard, stable and reactive. Further, Z-3-(4-bromophenyl)-3-chloroacrylaldehyde also exhibited significant antibacterial activity against both Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) with a zone of inhibition of 13 ± 1 mm against E. coli and 14 ± 1 mm against S. aureus and the MIC value was found to be 0.55 mg/mL against S. aureus and 1.1 mg/mL against E. coli. The integration of experimental and theoretical approaches in this study enhances the understanding of the versatile applications of BCA across various fields.
Published Version
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