Energy calculations of 6-mercaptopurine riboside adsorbed on a silver electrode surface using density functional theory

The normal Raman and surface enhanced Raman scattering spectra were obtained for 6-mercaptopurine riboside. The mode of interaction between 6-MPR and an adatom on a silver electrode surface was studied using density functional theory calculations. Two functionals, B3LYP and DVWN, were used in the analysis. The calculations were performed on the ionized and non-ionized forms of 6-MPR, with the silver ions attached to the three possible coordination sites, N1, N3 and N7 of the molecule. The analysis was performed based on the zero-point-energy as well as adsorption and solvation energies. Results of the B3LYP and DVWN calculations were consistent and established that coordination through the N7 of 6-MPR was the most energetically favorable of the three coordination sites. The analysis was unable to determine, with a high degree of accuracy, whether the molecule adsorbs on the surface in its non-ionized or ionized form.