Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization

Vitaliy V. Chagovets, Marina V. Kosevich, Stepan G. Stepanian, Oleg A. Boryak, Vadim S. Shelkovsky, Vadim V. Orlov, Victor S. Leontiev, Valerij A. Pokrovskiy, Ludwik Adamowicz, Victor A. Karachevtsev

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

Noncovalent interaction of methylene blue dye cation (MB +) with single walled carbon nanotubes (CNT) is characterized by molecular dynamics (MD) simulation, quantum chemical calculations, and laser desorption/ionization (LDI) mass spectrometry. The MD simulation of the (MB +) n-CNT (n = 1-10) complexes in water demonstrates that the MB + cations are adsorbed on the nanotube surface in the monomeric form. MD reveals both parallel and perpendicular orientations of the MB + tricyclic plane in relation to the long axis of CNT when placed in the water environment. The interaction energy between the components of the complex in the perpendicular conformation, as determined by quantum chemical calculations at the DFT/M05-2X/6-31++G(d,p) level of theory, explains why the bending of the MB + cation at the sulfur atom weakens the π-system of bonds and allows for the perpendicular orientation to occur. It is also found that the adsorbed MB + induces positive electrostatic potential around the adjacent semicylindrical segment of the nanotube. The mainly monomolecular adsorption of the MB + cations at the CNT surface leads to the absence in the LDI mass spectra of (MB +) n-CNT of features corresponding to products of the reduction of MB + commonly observed in the LDI mass spectra of crystalline dyes.

Original languageEnglish (US)
Pages (from-to)20579-20590
Number of pages12
JournalJournal of Physical Chemistry C
Volume116
Issue number38
DOIs
StatePublished - Sep 27 2012

Fingerprint

Carbon Nanotubes
Methylene Blue
methylene blue
Mass spectrometry
Cations
Carbon nanotubes
mass spectroscopy
Positive ions
carbon nanotubes
Ionization
Molecular dynamics
Desorption
cations
Nanotubes
spectroscopy
desorption
Lasers
molecular dynamics
Coloring Agents
Dyes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Chagovets, V. V., Kosevich, M. V., Stepanian, S. G., Boryak, O. A., Shelkovsky, V. S., Orlov, V. V., ... Karachevtsev, V. A. (2012). Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization. Journal of Physical Chemistry C, 116(38), 20579-20590. https://doi.org/10.1021/jp306333c

Noncovalent interaction of methylene blue with carbon nanotubes : Theoretical and mass spectrometry characterization. / Chagovets, Vitaliy V.; Kosevich, Marina V.; Stepanian, Stepan G.; Boryak, Oleg A.; Shelkovsky, Vadim S.; Orlov, Vadim V.; Leontiev, Victor S.; Pokrovskiy, Valerij A.; Adamowicz, Ludwik; Karachevtsev, Victor A.

In: Journal of Physical Chemistry C, Vol. 116, No. 38, 27.09.2012, p. 20579-20590.

Research output: Contribution to journalArticle

Chagovets, VV, Kosevich, MV, Stepanian, SG, Boryak, OA, Shelkovsky, VS, Orlov, VV, Leontiev, VS, Pokrovskiy, VA, Adamowicz, L & Karachevtsev, VA 2012, 'Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization', Journal of Physical Chemistry C, vol. 116, no. 38, pp. 20579-20590. https://doi.org/10.1021/jp306333c
Chagovets VV, Kosevich MV, Stepanian SG, Boryak OA, Shelkovsky VS, Orlov VV et al. Noncovalent interaction of methylene blue with carbon nanotubes: Theoretical and mass spectrometry characterization. Journal of Physical Chemistry C. 2012 Sep 27;116(38):20579-20590. https://doi.org/10.1021/jp306333c
Chagovets, Vitaliy V. ; Kosevich, Marina V. ; Stepanian, Stepan G. ; Boryak, Oleg A. ; Shelkovsky, Vadim S. ; Orlov, Vadim V. ; Leontiev, Victor S. ; Pokrovskiy, Valerij A. ; Adamowicz, Ludwik ; Karachevtsev, Victor A. / Noncovalent interaction of methylene blue with carbon nanotubes : Theoretical and mass spectrometry characterization. In: Journal of Physical Chemistry C. 2012 ; Vol. 116, No. 38. pp. 20579-20590.
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