An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction.


Cui, Peng, Svensson Grape, Erik, Spackman, Peter R, Wu, Yue ORCID: 0000-0003-2874-8267, Clowes, Rob, Day, Graeme M, Inge, A Ken, Little, Marc A and Cooper, Andrew I ORCID: 0000-0003-0201-1021 (2020) An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction. Journal of the American Chemical Society, 142 (29). pp. 12743-12750.

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Abstract

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 (SABET = 1183 m2 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.

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 23 Jul 2020 08:04
Last Modified: 18 Jan 2023 23:39
DOI: 10.1021/jacs.0c04885
Open Access URL: https://pubs.acs.org/doi/10.1021/jacs.0c04885
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3094915
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