Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 142, Issue 29, Pages 12743-12750Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.0c04885
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/N004884/1]
- Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design
- China Scholarship Council
- Knut and Alice Wallenberg Foundation [KAW 2016.0072]
- EPSRC [EP/N004884/1] Funding Source: UKRI
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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.
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