Carbon nanotube container: Complexes of C 50H 10 with small molecules

Helena Dodziuk, Tatiana Korona, Enrique Lomba, Cecilia Bores

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


The stability of complexes of a recently synthetized (Scott et al. J. Am. Chem. Soc.2011, 134, 107) opened nanocontainer C 50H 10 with several guest molecules, H 2, N 2, CO, HCN, H 2O, CO 2, CS 2, H 2S, C 2H 2, NH 3, CH 4, CH 3CN, CH 3OH, CH 3CCH, 2-butyne, methyl halides, and with noble gas atoms, has been examined by means of symmetry-adapted perturbation theory of intermolecular interactions, which fully incorporates all important energy components, including a difficult dispersion term. All complexes under scrutiny have been found stable for all studied guests at 0 K, but entropic effects cause many of them to dissociate into constituent molecules under standard conditions. The estimation of temperature at whichthe Gibbs free energy δG = 0 revealed that the recently observed (Scott et al. J. Am. Chem. Soc.2011, 134, 107) complex CS 2@C 50H 10 is the most stable at room temperature while the corresponding complexes with HCN and Xe guests should decompose at ca. 310 K and that with CO 2 at room temperature (ca. 300 K). In agreement with the δG estimation, molecular dynamics simulations performed in vacuum for the CS 2@C 50H 10 complex predicted that the complex is stable but decomposes at ca. 350 K. The MD simulations in CHCl 3 solution showed that the presence of solvent stabilizes the CS 2@C 50H 10 complex in comparison to vacuum. Thus, for the complexes obtained in solution the CO 2 gas responsible for the greenhouse effect could be stored in the C 50H 10 nanotube.

Original languageEnglish (US)
Pages (from-to)4546-4555
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number11
StatePublished - Nov 13 2012
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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