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Theoretical study on the adsorption of benzylpenicillin molecule onto vermiculite surface
Author(s) -
Tri Nguyen Ngoc,
Trung Nguyen Tien
Publication year - 2019
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201900068
Subject(s) - vermiculite , adsorption , molecule , chemistry , ion , benzylpenicillin , chemisorption , inorganic chemistry , crystallography , materials science , organic chemistry , penicillin , biochemistry , composite material , antibiotics
Two 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 Mg 2+ and O 2‐ ions on the surface. Notably, the benzylpenicilline molecule is adsorbed favorably onto vermiculite surface at Mg 2+ site binding to O 2‐ ions in ‐SiO 3 group as compared to that in ‐AlO 3 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.