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

摘要: Abstract 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 hybridized with a representative silicon graphene (SiG) nanosheet. All structures been fully relaxed obtain optimized geometries energy parameters. The results indicated that total binding energies good clues determine hybrid structures. Moreover, quadrupole coupling constants (CQ) evaluated run atomic level characterization investigated obtained fluorine atoms are characteristically changed through tautomerism hybridization processes.