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An Expandable Hydro...
An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction
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Cui, Peng (författare)
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- Svensson Grape, Erik (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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Spackman, Peter R. (författare)
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Wu, Yue (författare)
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Clowes, Rob (författare)
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Day, Graeme M. (författare)
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- Inge, A. Ken (författare)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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Little, Marc A. (författare)
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Cooper, Andrew (författare)
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(creator_code:org_t)
- 2020-06-27
- 2020
- Engelska.
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 142:29, s. 12743-12750
- Relaterad länk:
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https://doi.org/10.1...
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https://pubs.acs.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- A molecular crystal of a 2-D hydrogen-bonded organic framework (HOF) undergoes an unusual structural transformation after solvent removal from the crystal pores during activation. The conformationally flexible host molecule, ABTPA, adapts its molecular conformation during activation to initiate a framework expansion. The microcrystalline activated phase was characterized by three-dimensional electron diffraction (3D ED), which revealed that ABTPA uses out-of-plane anthracene units as adaptive structural anchors. These units change orientation to generate an expanded, lower density framework material in the activated structure. The porous HOF, ABTPA-2, has robust dynamic porosity (SA(BET) = 1 183 m(2) g(-1)) and exhibits negative area thermal expansion. We use crystal structure prediction (CSP) to understand the underlying energetics behind the structural transformation and discuss the challenges facing CSP for such flexible molecules.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publikations- och innehållstyp
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- art (ämneskategori)
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