Abstract
AbstractTwo stable configurationss (P1 and P2) formed by interaction of benzylpenicillin molecule with vermiculite surface are obtained on the potential energy surface. The adsorption energies of P1 and P2 complexes are significantly negative at ca. ‐58 and ‐47 kcal.mol‐1, respectively. The adhesion of benzylpenicillin on vermiculite surface is favorable via > C=O···Mg interactions and O‐H···O hydrogen bonds between ‐COOH group of the molecule with Mg2+ and O2‐ ions on the surface. Notably, the benzylpenicilline molecule is adsorbed favorably onto vermiculite surface at Mg2+ site binding to O2‐ ions in ‐SiO3 group as compared to that in ‐AlO3 group. It is found that stability of P1 and P2 is contributed by both >C=O···Mg and O‐H···O interactions. Remarkably, the electron density transfer from the surface to the molecule is slightly stronger than that from molecule to surface. Calculated results indicate that the adsorption of benzylpenicillin on vermiculite surface is regarded as a strong chemisorption process.
Sign-in/Register to access full text options 
Free) 
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
