Experimental and Computational Mechanism of Synthesized PVPOxime/TiO2/Guanine and PVPOxime/TiO2/Cytosine as Corrosion Decrements and Antimicrobial Materials

Sol gel technique was adopted to achieve safer and green synthesis approach for polymeric hybrid materials (HM) i.e., PVPOxime-TiO 2 -guanine (HM-Gn) and PVPOxime-TiO 2 -cytosine (HM-Cy). Synthesized HMs were characterized spectroscopically and morphologically by using fourier transform infrared, X-ray diffraction spectra, dynamic light scattering, atomic force microscopy (AFM) and scanning electron microscopy (SEM) approaches. After screening through weight loss analysis, the HMs were investigated for their anticorrosive impact towards carbon steel in 1 M H 2 SO 4 using electrochemical techniques such as polarization and impedance. Surface morphology of the steel coupons was examined by AFM and SEM under different conditions. Inhibition efficiency, experienced by both weight loss analysis and electrochemical techniques were found to be reasonably consensus and in good alignment for each HM, suggesting HM-Gn somewhat better than HM-Cy. Computational studies were also accomplished through DFT and MD simulations and both experimental as well as quantum study findings concurred well. In addition, the HMs exhibited appreciable inhibitive efficacy towards S. typhia, B. subtilis , S. aureus, E. aerugenus and E. coli bacteria. So, the hybrid materials can be underpinned as good corrosion inhibitors as well as antimicrobial agents. Graphical Abstract