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Erschienen in: Adsorption 6/2020

09.07.2019

The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation

verfasst von: Zahra Kazemi, Reza Ghiasi, Saeid Jamehbozorgi

Erschienen in: Adsorption | Ausgabe 6/2020

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Abstract

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···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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Metadaten
Titel
The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation
verfasst von
Zahra Kazemi
Reza Ghiasi
Saeid Jamehbozorgi
Publikationsdatum
09.07.2019
Verlag
Springer US
Erschienen in
Adsorption / Ausgabe 6/2020
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI
https://doi.org/10.1007/s10450-019-00140-3

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