Porphyrinic compounds are of increasing interest to the materials science community, yet little attention has been paid to crystallographically controlled voids and channels in these materials. We have conducted an initial survey of the voids and channels in a random subset of 1000 porphyrinic compounds with known crystal structures. From calculations using a rolling-probe subroutine, we have found that about 5% of these compounds have line-of-sight channels, which differ in their topology depending on the crystallography. A small but significant number of porphyrinic compounds have calculated void contents of >25 volume %. We discuss in detail the void and channel characteristics, including pore-size distribution, of four representative compounds, with technological implications.

中文翻译：

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选定的卟啉化合物中的空隙和通道的拓扑结构

卟啉化合物对材料科学界的兴趣越来越大，但很少关注这些材料中晶体学控制的空隙和通道。我们对 1000 种具有已知晶体结构的卟啉化合物的随机子集中的空隙和通道进行了初步调查。通过使用滚动探针子程序的计算，我们发现这些化合物中约有 5% 具有视距通道，其拓扑结构因晶体学而异。少量但大量的卟啉化合物计算出的空隙含量>25 体积%。我们详细讨论了四种代表性化合物的空隙和通道特征，包括孔径分布，并具有技术意义。