Abstract

ABSTRACT The complete geometrical parameters of the synthesised compound (E)-1-Ferrocenyl-3-phenyl­propen-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-phenyl­propen-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-phenyl­propen-1-one molecule. Ultraviolet–visible spectra of the (E)-1-Ferrocenyl-3-phenyl­propen-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-phenyl­propen-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-phenyl­propen-1-one molecule against bacterial pathogens staphylococcus aureus and pseudomonas aeruginosa.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.