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

Overview

Journal J Am Chem Soc

Publisher American Chemical Society

Specialty Chemistry

Date 2020 Jun 30

PMID 32597187

Citations 17

Authors

Peng Cui

Erik Svensson Grape

Peter R Spackman

Yue Wu

Rob Clowes

Graeme M Day

A Ken Inge

Marc A Little

Andrew I Cooper

Affiliations

Soon will be listed here.

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, , 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 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, , has robust dynamic porosity (SA = 1183 m g) 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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