DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis

Computational studies of pyrimidine derivatives' interaction with metal clusters (Ag/Au/Cu) in various solvents are presented. Cu cluster adsorption energies are highest, while Ag cluster adsorption energies are lowest. Because the change in enthalpy is negative, the adsorption processes are exothermic, which is advantageous for drug delivery applications. The electrophilicity index of all metal-drugs systems are higher than the drug's value of drug, indicating that the drugs have a tendency to become more electrophilic once metal clusters are added. The cluster's conductivity improved as the energy gaps decreases and the might be employed as a drug sensor. The solvation energies in solvents are greater negative indicating that the solvent medium is more stable. Evaluation of non-covalent interactions showed significant interactions between the molecules and clusters. Electron localization function (ELF) and average local ionization energy (ALIE) studies also confirm electron delocalization.

Automated summary

Computational studies were carried out to investigate the interactions between pyrimidine derivatives and metal clusters (Ag/Au/Cu) in different solvents. Cu clusters showed the highest adsorption energies, while Ag clusters showed the lowest. The negative change in enthalpy indicates that the adsorption processes are exothermic, making them advantageous for drug delivery applications. The electrophilicity index of metal-drug systems was higher than that of the drug alone, indicating increased electrophilicity upon the addition of metal clusters.