Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal

Separation of highly similar molecules and understanding the underlying mechanism are of paramount theoretical and practical importance, but visualization of the host-guest structure, energy, or dynamism is very difficult and many details have been overlooked. Here, we report a new porous coordinati...

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Main Authors:	Lin, Jiao-Min, He, Chun-Ting, Liao, Pei-Qin, Lin, Rui-Biao, Zhang, Jie-Peng
Format:	Online
Language:	English
Published:	Nature Publishing Group 2015
Online Access:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4481377/

id	pubmed-4481377
recordtype	oai_dc
spelling	pubmed-44813772015-06-30 Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal Lin, Jiao-Min He, Chun-Ting Liao, Pei-Qin Lin, Rui-Biao Zhang, Jie-Peng Article Separation of highly similar molecules and understanding the underlying mechanism are of paramount theoretical and practical importance, but visualization of the host-guest structure, energy, or dynamism is very difficult and many details have been overlooked. Here, we report a new porous coordination polymer featuring hierarchical porosity and delicate flexibility, in which the three structural isomers of xylene (also similar disubstituted benzene derivatives) can be efficiently separated with an elution sequence inversed with those for conventional mechanisms. More importantly, the separation mechanism is comprehensively and quantitatively visualized by single-crystal X-ray crystallography coupled with multiple computational simulation methods, in which the small apertures not only fit best the smallest para-isomer like molecular sieves, but also show seemingly trivial yet crucial structural alterations to distinguish the meta- and ortho-isomers via a gating mechanism, while the large channels allow fast guest diffusion and enable the structural/energetic effects to be accumulated in the macroscopic level. Nature Publishing Group 2015-06-26 /pmc/articles/PMC4481377/ /pubmed/26113287 http://dx.doi.org/10.1038/srep11537 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
repository_type	Open Access Journal
institution_category	Foreign Institution
institution	US National Center for Biotechnology Information
building	NCBI PubMed
collection	Online Access
language	English
format	Online
author	Lin, Jiao-Min He, Chun-Ting Liao, Pei-Qin Lin, Rui-Biao Zhang, Jie-Peng
spellingShingle	Lin, Jiao-Min He, Chun-Ting Liao, Pei-Qin Lin, Rui-Biao Zhang, Jie-Peng Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
author_facet	Lin, Jiao-Min He, Chun-Ting Liao, Pei-Qin Lin, Rui-Biao Zhang, Jie-Peng
author_sort	Lin, Jiao-Min
title	Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
title_short	Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
title_full	Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
title_fullStr	Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
title_full_unstemmed	Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
title_sort	structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal
description	Separation of highly similar molecules and understanding the underlying mechanism are of paramount theoretical and practical importance, but visualization of the host-guest structure, energy, or dynamism is very difficult and many details have been overlooked. Here, we report a new porous coordination polymer featuring hierarchical porosity and delicate flexibility, in which the three structural isomers of xylene (also similar disubstituted benzene derivatives) can be efficiently separated with an elution sequence inversed with those for conventional mechanisms. More importantly, the separation mechanism is comprehensively and quantitatively visualized by single-crystal X-ray crystallography coupled with multiple computational simulation methods, in which the small apertures not only fit best the smallest para-isomer like molecular sieves, but also show seemingly trivial yet crucial structural alterations to distinguish the meta- and ortho-isomers via a gating mechanism, while the large channels allow fast guest diffusion and enable the structural/energetic effects to be accumulated in the macroscopic level.
publisher	Nature Publishing Group
publishDate	2015
url	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4481377/
_version_	1613240395801559040

Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal

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