Abstract
The interaction of Ag/Au clusters with 3,7-dihydropurine-2-thione (DPT) is studied by quantum chemical computations to find best geometries of the investigated model and descriptors. The adsorption energies are-34.69 to-13.33 kcal/mol for silver clusters,-32.34 to-17.24 for gold clusters and there are enhancements for the vibrational modes of DPT due to the adsorption process. In all complexes, the metal clusters are interacting with DPT mainly through N and S atoms. As a result the adsorption of DPT to the cages was the exothermic processes and the variations in entropy during the process were reduced for all clusters, indicating a transition to a more ordered structure. By applying different attempt frequencies, the recovery time for the drug from metal clusters are calculated and most of the metal clusters have a short recovery time indicating that these clusters are good sensors for the detection of the drug.