Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

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• 作者：Helena Dodziuk ; Tatiana Korona ; Enrique Lomba ; Cecilia Bores
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：November 13, 2012
• 年：2012
• 卷：8
• 期：11
• 页码：4546-4555
• 全文大小：340K
• 年卷期：v.8,no.11(November 13, 2012)
• ISSN：1549-9626

文摘

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, H₂, N₂, 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 at 0 K, but entropic effects cause many of them to dissociate into constituent molecules under standard conditions. The estimation of temperature at which聽the聽Gibbs free energy 螖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 螖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.