Diffusion of vaporous guests into a seemingly non-porous organic crystal

Herbert, Simon A.; Janiak, Agnieszka; Thallapally, Praveen K.; Atwood, Jerry L.; Barbour, Leonard J.

doi:10.1039/c4cc07366e

Title: Diffusion of vaporous guests into a seemingly non-porous organic crystal

Journal Article · Tue Oct 07 00:00:00 EDT 2014 · ChemComm

DOI:https://doi.org/10.1039/c4cc07366e· OSTI ID:1166838

Herbert, Simon A. ^[1]; Janiak, Agnieszka ^[1]; Thallapally, Praveen K. ^[2]; Atwood, Jerry L. ^[3]; Barbour, Leonard J. ^[1]

Univ. of Stellenbosch, Matieland (South Africa)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Univ. of Missouri-Columbia, Columbia, MO (United States)

In this research, the tetragonal apohost phase of p-tert-butyltetramethoxythiacalix[4]arene absorbs hydrochloric acid and iodine. These guest molecules occupy different sites in the solid-state structure -- either within the small intrinsic voids of the macrocycle or within the interstitial spaces between the host molecules. This study illustrates the dynamic deformation of the host, providing strong mechanistic insight into the diffusion of guests into this seemingly non-porous material.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1166838

Report Number(s):: PNNL-SA-101277; CHCOFS; KC0203020

Journal Information:: ChemComm, Vol. 50, Issue 98; ISSN 1359-7345

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 18 works

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Supramolecular‐Macrocycle‐Based Crystalline Organic Materials Zhou, Yujuan; Jie, Kecheng; Zhao, Run Advanced Materials, Vol. 32, Issue 20 https://doi.org/10.1002/adma.201904824	journal	September 2019
Guest-Induced Breathing Effect in a Flexible Molecular Crystal Sheng, Yujie; Chen, Qibin; Yao, Junyao Angewandte Chemie International Edition, Vol. 55, Issue 10 https://doi.org/10.1002/anie.201510637	journal	February 2016
High-temperature in situ crystallographic observation of reversible gas sorption in impermeable organic cages Baek, Seung Bin; Moon, Dohyun; Graf, Robert Proceedings of the National Academy of Sciences, Vol. 112, Issue 46 https://doi.org/10.1073/pnas.1504586112	journal	November 2015
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Guest-Induced Breathing Effect in a Flexible Molecular Crystal Sheng, Yujie; Chen, Qibin; Yao, Junyao Angewandte Chemie, Vol. 128, Issue 10 https://doi.org/10.1002/ange.201510637	journal	February 2016
An unexpected relationship between solvent inclusion and gas sorption properties of chiral calixsalen solids^* Janiak, Agnieszka; Kwit, Marcin; Barbour, Leonard J. Taylor & Francis https://doi.org/10.6084/m9.figshare.5809500	text	January 2018

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CCDC 973280: Experimental Crystal Structure Determination: ROPQIY : 5,11,17,23-Tetra-t-butyl-25,26,27,28-tetramethoxycalix(4)arene hydrogen chloride Herbert, Simon A.; Janiak, Agnieszka; Thallapally, Praveen K. https://doi.org/10.5517/cc11ns4m The current record is supplemented by this dataset	dataset	November 2013
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CCDC 973282: Experimental Crystal Structure Determination: ROPQUK : p-t-butylthiacalix[4]arene diiodide Space Group: P 4 21 m (113), Cell: a 19.544(3)Å b 19.544(3)Å c 11.924(2)Å, α 90.00° β 90.00° γ 90.00° Herbert, Simon A.; Janiak, Agnieszka; Thallapally, Praveen K. https://doi.org/10.5517/cc11ns6p The current record is supplemented by this dataset	dataset	November 2013
CCDC 973283: Experimental Crystal Structure Determination: ROPRAR : p-t-butylthiacalix[4]arene diiodide hemihydrate Space Group: P 4 21 m (113), Cell: a 19.523(2)Å b 19.523(2)Å c 11.9511(12)Å, α 90.00° β 90.00° γ 90.00° Herbert, Simon A.; Janiak, Agnieszka; Thallapally, Praveen K. https://doi.org/10.5517/cc11ns7q The current record is supplemented by this dataset	dataset	November 2013