Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels

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Science  24 May 2013:
Vol. 340, Issue 6135, pp. 960-964
DOI: 10.1126/science.1234071

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Telling Hexanes Apart

The efficiency of modern internal combustion engines depends on the relative reactivity of the hydrocarbons that comprise the fuel. In particular, branched hydrocarbons are less likely than their linear counterparts to react prematurely—a property reflected in the fuel mixture's octane number. Herm et al. (p. 960) report a metal organic framework material with triangular pore channels that discriminate among the differently shaped isomers of hexane more finely than the commercial standard.


Metal-organic frameworks can offer pore geometries that are not available in zeolites or other porous media, facilitating distinct types of shape-based molecular separations. Here, we report Fe2(BDP)3 (BDP2– = 1,4-benzenedipyrazolate), a highly stable framework with triangular channels that effect the separation of hexane isomers according to the degree of branching. Consistent with the varying abilities of the isomers to wedge along the triangular corners of the structure, adsorption isotherms and calculated isosteric heats indicate an adsorption selectivity order of n-hexane > 2-methylpentane > 3-methylpentane > 2,3-dimethylbutane ≈ 2,2-dimethylbutane. A breakthrough experiment performed at 160°C with an equimolar mixture of all five molecules confirms that the dibranched isomers elute first from a bed packed with Fe2(BDP)3, followed by the monobranched isomers and finally linear n-hexane. Configurational-bias Monte Carlo simulations confirm the origins of the molecular separation.

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