Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

Autor: Tatiana Korona, Enrique Lomba, Helena Dodziuk, Cecilia Bores
Přispěvatelé: National Science Centre (Poland), Dirección General de Investigación Científica y Técnica, DGICT (España), Comunidad de Madrid
Rok vydání: 2012
Předmět:
Zdroj: Digital.CSIC. Repositorio Institucional del CSIC
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ISSN: 1549-9626
1549-9618
DOI: 10.1021/ct300546c
Popis: 10 pags, 5 figs, 2 pags. -- Supporting Information is available at the Publsher's web
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 οG = 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 οG 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. © 2012 American Chemical Society.
T.K. acknowledges the support from the National Science Centre of Poland through grant 2011/01/B/ST4/06141. E.L. and C.B. acknowledge support from the Direccion General de Investigacion Cientifica y Tecnica under Grant No. FIS2010-15502 and from the Direccion General de Universidades e Investigacion de la Comunidad de Madrid under Grant No. S2009/ESP/1691, Program MODELICO-CM.
Databáze: OpenAIRE
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