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

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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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Authors and Affiliations

  1. Department of Chemistry, Faculty of Basic Science, Islamic Azad University, Arak Branch, Arāk, Iran

    Zahra Kazemi

  2. Department of Chemistry, Faculty of Basic Science, Islamic Azad University, East Tehran Branch, Tehran, Iran

    Reza Ghiasi

  3. Department of Chemistry, Faculty of Basic Science, Islamic Azad University, Hamedan Branch, Hamedan, Iran

    Saeid Jamehbozorgi

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  1. Zahra Kazemi
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  2. Reza Ghiasi
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  3. Saeid Jamehbozorgi
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Correspondence to Reza Ghiasi.

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Kazemi, Z., Ghiasi, R. & Jamehbozorgi, S. The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation. Adsorption 26, 905–911 (2020). https://doi.org/10.1007/s10450-019-00140-3

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