An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction,Journal of the American Chemical Society

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An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-06-27 , DOI: 10.1021/jacs.0c04885
Peng Cui ₁ , Erik Svensson Grape ₂ , Peter R Spackman _{3,

4} , Yue Wu ₁ , Rob Clowes ₁ , Graeme M Day _{3,

4} , A Ken Inge ₂ , Marc A Little ₁ , Andrew I Cooper _{1,

4}

Affiliation

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.

中文翻译：

以三维电子衍射为特征的可扩展氢键有机骨架

二维氢键有机骨架 (HOF) 的分子晶体在活化过程中从晶体孔中去除溶剂后经历了不寻常的结构转变。构象灵活的宿主分子 ABTPA 在激活过程中调整其分子构象以启动框架扩展。微晶活化相的特征在于三维电子衍射（3D ED），这表明 ABTPA 使用面外蒽单元作为自适应结构锚。这些单元改变方向以在活化结构中产生膨胀的、密度较低的框架材料。多孔 HOF，ABTPA-2，具有强大的动态孔隙率 (SABET = 1183 m2 g-1)，并表现出负面积热膨胀。

更新日期：2020-06-27

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