Journal
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
Volume 26, Issue 6, Pages 905-911Publisher
SPRINGER
DOI: 10.1007/s10450-019-00140-3
Keywords
5-Fluorouracil (FU); Graphene; External electric field effect; Energy decomposition analysis (EDA)
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In current research, the interaction between 5-fluorouracil (FU), as an anticancer drug, and graphene was studied in the M062X/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, the energies corresponding to frontier orbitals and HOMO-LUMO gap of the fluorouracil center dot center dot center dot graphene molecule. Furthermore, the analysis of interaction of the 5-FU with graphene was carried out through the energy decomposition analysis (EDA). There were excellent linear relationships between electronic spatial extent (ESE), frontier orbital energies and energy of interaction with external electric field strength.
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