Synthesis, structural, spectroscopic and docking studies on (E)-1-Ferrocenyl-3-phenyl-propen-1-one by the density functional theory

The complete geometrical parameters of the synthesised compound (E)-1-Ferrocenyl-3-phenyl-propen-1-one were calculated by the Density Functional Theory method. The Fourier-transform infrared spectra and Fourier-transform -Raman spectra of (E)-1-Ferrocenyl-3-phenyl-propen-1-one molecule were analysed by comparing the experimental results with the theoretical calculations. Natural bond orbital analysis analyses the intramolecular contacts of (E)-1-Ferrocenyl-3-phenyl-propen-1-one molecule. Ultraviolet-visible spectra of the (E)-1-Ferrocenyl-3-phenyl-propen-1-one molecule have been recorded, and the electronic properties have been computed with the time-dependent density functional theory method. The chemical reactive sites have been revealed by the Fukui function and molecular electrostatic potential analysis. Docking studies were performed for (E)-1-Ferrocenyl-3-phenyl-propen-1-one molecule using the molecular docking software with four topoisomerasesfrom Protein Data Bank. In vitro antibacterial assay showed inhibitive growth of (E)-1-Ferrocenyl-3-phenyl-propen-1-one molecule against bacterial pathogens staphylococcus aureus and pseudomonas aeruginosa.

Automated summary

The complete geometrical parameters of the synthesised compound were calculated using Density Functional Theory method. The molecular spectra were analysed by comparing experimental results with theoretical calculations. Chemical reactive sites and antibacterial properties were revealed through various analyses.