Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases
Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases
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DOI：
10.1021/acs.cgd.7b01095
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发表时间：
2017-11-01
影响因子：
3.8
通讯作者：
Haranczyk, Maciej
中科院分区：
文献类型：
--
作者：
Garcia, Ismael Gomez;Bernabei, Marco;Haranczyk, Maciej
一种自动分子孔隙度检测方法被开发并应用于PubChem，一个大约9400万个分子的存储库，以发现本质上多孔的笼状分子，尽管以前被化学家们考虑过，但由于它们的晶体结构和固态孔隙度之前都没有被报道过，因此在多孔固体群落中一直被遗忘。在过去的二十年里，他们的努力鉴定出了六种这样的笼状分子。接下来的晶体结构预测表明，这些分子可以形成稳定的低能多孔晶体相。其中一种确定的最低能相具有沸石级孔隙度，孔径约为8埃，内表面积为1070 m(2)/g。
An automated molecular porosity detection approach was developed and applied to PubChem, a repository of ca. 94 million molecules, to discover intrinsically porous cage molecules, which, although previously considered by chemists, have remained in oblivion to the porous solids community as neither their crystal structures nor solid-state porosity have been previously reported. The effort led to identification of six such cage molecules reported over the span of the last two decades. The following crystal structure prediction effort suggested that these molecules can form stable low-energy porous crystalline phases. One of the identified lowest energy phases exhibits zeolite-range porosity with pore diameters of ca. 8 angstrom and internal surface area of 1070 m(2)/g.