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.
Castillo, J. J., Rozo, C. E., Castillo-León, J., Rindzevicius, T., Svendsen, W. E., Rozlosnik, N., Boisen, A., & O, F. M. (2013). Computational and experimental studies of the interaction between single-walled carbon nanotubes and folic acid. Chemical Physics Letters, 564, 60-64. https://doi.org/10.1016/j.cplett.2013.02.014