Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases

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 Å and internal surface area of 1070
m2/g.