期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 144, 期 22, 页码 9893-9901出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.2c02653
关键词
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资金
- Engineering and Physical Sciences Research Council (EPSRC) [EP/V026887/1, EP/R029431, EP/T022213, EP/N004884/1, EP/R018472/1]
- Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design
- European Research Council under the European Union's Horizon 2020 research and innovation program [856405]
- Royal Academy of Engineering [IF2122/186]
- University of Liverpool Graduate Association (Hong Kong) Postgraduate Scholarship
This study used a combined approach to discover a rare low-density mesoporous hydrogen-bonded framework. The results show that this method can overcome the difficulties in comparing predicted molecular crystals with varying lattice parameters, providing a systematic approach for energy-structure comparison of chemically dissimilar molecules.
Mesoporous molecular crystals have potential applications in separation and catalysis, but they are rare and hard to design because many weak interactions compete during crystallization, and most molecules have an energetic preference for with structural invariants to continuously qualify the similarity between predicted crystal structures for related molecules. This allows isomorphous substitution strategies, which can be unreliable for molecular crystals, to be augmented by a priori prediction, thus leveraging the power of both approaches. We used this combined approach to discover a rare example of a low-density (0.54 g cm-3) mesoporous hydrogen-bonded framework (HOF), 3D-CageHOF1. This structure comprises an organic cage (Cage-3-NH2) that was predicted to form kinetically trapped, low-density polymorphs via CSP. Pointwise distance distribution structural invariants revealed five predicted forms of Cage-3-NH2 that are analogous to experimentally realized porous crystals of a chemically different but geometrically similar molecule, T2. More broadly, this approach overcomes the difficulties in comparing predicted molecular crystals with varying lattice parameters, thus allowing for the systematic comparison of energy-structure landscapes for chemically dissimilar molecules.
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