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Issue 8, 2012
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Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal–organic framework

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Abstract

Flexible metal–organic frameworks (MOFs) are materials of great current interest. A small class of MOFs show flexibility driven by reversible bonding rearrangements that lead directly to unusual properties. Cu-SIP-3 is a MOF based on the 5-sulfoisophthalate ligand, where the strong copper–carboxylate bonds ensure that the three-dimensional integrity of the structure is retained while allowing bonding changes to occur at the more weakly bonding sulfonate group leading to unusual properties such as the ultra-selective adsorption of only certain gases. While the integrity of the framework remains intact during bonding changes, crystalline order is not retained at all times during the transformations. X-Ray diffraction reveals that highly crystalline single crystals lose order during the transformation before regaining crystallinity once it is complete. Here we show how X-ray pair distribution function analysis can be used to reveal the mechanism of the transformations in Cu-SIP-3, identifying the sequence of atomic displacements that occur in the disordered phase. A similar approach reveals the underlying mechanism of Cu-SIP-3's ultra-selective gas adsorption.

Graphical abstract: Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal–organic framework

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Article information


Submitted
02 Mar 2012
Accepted
15 May 2012
First published
16 May 2012

Chem. Sci., 2012,3, 2559-2564
Article type
Edge Article

Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal–organic framework

P. K. Allan, K. W. Chapman, P. J. Chupas, J. A. Hriljac, C. L. Renouf, T. C. A. Lucas and R. E. Morris, Chem. Sci., 2012, 3, 2559
DOI: 10.1039/C2SC20261A

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