DFT studies of 5-fluorouracil tautomers on a silicon graphene nanosheet

• Fluorouracil tautomers are investigated.
• Interactions of silicon graphene nanosheet and fluorouracil tautomers are investigated.
• Tautomerization processes on silicon graphene nanosheet are investigated.

We have performed density functional theory (DFT) calculations to evaluate properties for tautomers of 5-fluorouracil (FU), as an anticancer medicine, in the free form and in the hybridized form with a representative silicon graphene (SiG) nanosheet. All the structures have been fully relaxed to obtain the optimized geometries and energy parameters. The results indicated that the total and binding energies have good clues to determine the properties of tautomers and hybrid structures. Moreover, quadrupole coupling constants (CQ) have been evaluated for the optimized structures to run an atomic level characterization of the investigated structures. The obtained results indicated that the properties for fluorine atoms are characteristically changed through tautomerism and hybridization processes.