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Topology of voids and channels in selected porphyrinic compounds

Published online by Cambridge University Press:  30 September 2019

Lawrence P. Cook Open the ORCID record for Lawrence P. Cook [Opens in a new window] ,
Greg A. Brewer ,
Daniel Siderius  and
Winnie Wong-Ng Open the ORCID record for Winnie Wong-Ng [Opens in a new window]
Lawrence P. Cook*
Affiliation:
Department of Chemistry, The Catholic University of America, Washington, DC 20064, USA Materials Science and Engineering Program, The Catholic University of America, Washington, DC 20064, USA
Greg A. Brewer
Affiliation:
Department of Chemistry, The Catholic University of America, Washington, DC 20064, USA
Daniel Siderius
Affiliation:
Chemical Science Division, The National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Winnie Wong-Ng
Affiliation:
Materials Measurement Science Division, The National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

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.

Keywords

porphyrinsvoidschannelspore-size distributiontopology
Type
Technical Article
Information
Powder Diffraction , Volume 34 , Issue 4 , December 2019 , pp. 302 - 310
Copyright
Copyright © International Centre for Diffraction Data 2019 

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