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

Helena Dodziuk, Tatiana Korona, Enrique Lomba, Cecilia Quijano

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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
Volume8
Issue number11
DOIs
StatePublished - Nov 13 2012
Externally publishedYes

Fingerprint

Carbon Nanotubes
Carbon Monoxide
containers
Containers
Carbon nanotubes
carbon nanotubes
methylidyne
Molecules
Vacuum
Greenhouse effect
molecules
Gibbs free energy
greenhouse effect
Inert gases
Noble Gases
Temperature
Nanotubes
vacuum
Molecular dynamics
room temperature

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Carbon nanotube container : Complexes of C 50H 10 with small molecules. / Dodziuk, Helena; Korona, Tatiana; Lomba, Enrique; Quijano, Cecilia.

In: Journal of Chemical Theory and Computation, Vol. 8, No. 11, 13.11.2012, p. 4546-4555.

Research output: Contribution to journalArticle

Dodziuk, Helena ; Korona, Tatiana ; Lomba, Enrique ; Quijano, Cecilia. / Carbon nanotube container : Complexes of C 50H 10 with small molecules. In: Journal of Chemical Theory and Computation. 2012 ; Vol. 8, No. 11. pp. 4546-4555.
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