Functional thiol-silica for carrier-supported of cis-platin complexes: computational study of the electronic structure and bonding

A. DIAZ COMPAÑY; A. JUAN; G. BRIZUELA; S. SIMONETTI

Conferencia; 10th International Conference Solid State Chemistry; 2012

The objective of this project is to study the adsorption properties of thiol functionalized porous silica as vehicles for the local and sustained delivery of a chemotherapeutic agent: cis-platin. The adsorption of cis-platin on a SH functionalized SiO2(111) surface was investigated by tight binding calculation. We were able to evaluate the simultaneous manifestation of true confinement and surface effects in this silica drug host. Starting from the optimization of the adsorption geometries for the drug and its complexes, we could reproduce the main characteristics of the adsorption process. We have also analyzed the nature of the drug-carrier bonding and the changes observed in the electronic structure upon adsorption.