Computational and experimental studies of the interaction between single-walled carbon nanotubes and folic acid

John J. Castillo, Ciro E. Rozo, Jaime Castillo-León, Tomas Rindzevicius, Winnie Edith Svendsen, Noemi Rozlosnik, Anja Boisen, Fernando Martínez O

    Research output: Contribution to journalJournal articleResearchpeer-review


    This work involved the preparation of a conjugate between single-walled carbon nanotubes and folic acid that was obtained without covalent chemical functionalization using a simple “one pot” synthesis method. Subsequently, the conjugate was investigated by a computational hybrid method: our own Nlayered Integrated Molecular Orbital and Molecular Mechanics (B3LYP(6–31G(d):UFF)). The results confirmed that the interaction occurred via hydrogen bonding between protons of the glutamic moiety from folic acid and π electrons from the carbon nanotubes. The single-walled carbon nanotube-folic acid conjugate presented herein is believed to lead the way to new potential applications as carbon nanotube-based drug delivery systems.
    Original languageEnglish
    JournalChemical Physics Letters
    Pages (from-to)60-64
    Publication statusPublished - 2013

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