Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

Abstract

Interaction of an oxadiazole derivative, 5-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (DPMO) with Ag/Au/Cu and graphene quantum dots with different solvents, is reported theoretically. The adsorption energy is maximum for the Cu6 cluster and minimum for the Ag6 cluster. The asymmetric charge redistribution between DPMO and M6s produces an improvement in dipole moment values. The decrease in energy gaps of complexes increased conductivity and metal clusters can be used as a drug sensor. The solvation energies are more negative in solvent media than in the gaseous media, indicating an enhancement in the solvent medium’s stability. Wave function studies show that there exist significant noncovalent interactions between metal clusters and oxadiazole that facilitate cluster formation. DPMO is found to form stable clusters with graphene which is evident from the enhancement of Raman activity of the system through SERS also enabling it for sensing DPMO in a mixture.