Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

The stability of complexes of a recently synthetized (Scott et al. J. Am. Chem. Soc. 2011, 134, 107) opened nanocontainer C50H10 with several guest molecules, H-2, N-2, CO, HCN, H2O, CO2, CS2, H2S, C2H2, NH3, CH4, CH3CN, CH3OH, CH3CCH, 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 it 0 K, but entropic effects cause many of them to dissociate into constituent molecules. under standard conditions.. The estimation of temperature At which the Gibbs free energy Delta G = 0 revealed that the recently observed (Scott et al J. Am. Chem. Soc. 2011, 134, 107) complex. CS2@C50H10 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 CO2 at room temperature (ca. 300 K). In agreement with the Delta G estimation, molecular dynamics simulations performed in vacuum for the CS2@C50H10 complex predicted that the complex is stable but decomposes at ca. 350 K The MD simulations in CHCl3 solution showed that the presence of solvent stabilizes the CS2@C50H10 complex in comparison to vacuum. Thus, for the complexes obtained in solution the CO2 gas responsible for the greenhouse effect could be stored in the C50H10 nanotube.