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Title: Absorbate-induced piezochromism in a porous molecular crystal

Abstract

Atmospherically stable porous frameworks and materials are interesting for heterogeneous solid–gas applications. One motivation is the direct and selective uptake of pollutant/hazardous gases, where the material produces a measurable response in the presence of the analyte. In this report, we present a combined experimental and theoretical rationalization for the piezochromic response of a robust and porous molecular crystal built from an extensively fluorinated trispyrazole. The electronic response of the material is directly determined by analyte uptake, which provokes a subtle lattice contraction and an observable bathochromic shift in the optical absorption onset. Selectivity for fluorinated absorbates is demonstrated, and toluene is also found to crystallize within the pore. Lastly, we demonstrate the application of electronic structure calculations to predict a physicochemical response, providing the foundations for the design of electronically tunable porous solids with the chemical properties required for development of novel gas-uptake media.

Authors:
 [1];  [1];  [2];  [2];  [2];  [1];  [1];  [3];  [2];  [1]
  1. Univ. of Bath, Bath (United Kingdom)
  2. Univ. of Houston, Houston, TX (United States)
  3. Univ. of Cape Town, Rondebosch (South Africa)
Publication Date:
Research Org.:
Univ. of Houston, Houston, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1345014
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 15; Journal Issue: 3; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; bathochromism; density functional theory; molecular crystal; piezochromism

Citation Formats

Hendon, Christopher H., Wittering, Kate E., Chen, Teng -Hao, Kaveevivitchai, Watchareeya, Popov, Ilya, Butler, Keith T., Wilson, Chick C., Cruickshank, Dyanne L., Miljanic, Ognjen S., and Walsh, Aron. Absorbate-induced piezochromism in a porous molecular crystal. United States: N. p., 2015. Web. doi:10.1021/acs.nanolett.5b00144.
Hendon, Christopher H., Wittering, Kate E., Chen, Teng -Hao, Kaveevivitchai, Watchareeya, Popov, Ilya, Butler, Keith T., Wilson, Chick C., Cruickshank, Dyanne L., Miljanic, Ognjen S., & Walsh, Aron. Absorbate-induced piezochromism in a porous molecular crystal. United States. doi:10.1021/acs.nanolett.5b00144.
Hendon, Christopher H., Wittering, Kate E., Chen, Teng -Hao, Kaveevivitchai, Watchareeya, Popov, Ilya, Butler, Keith T., Wilson, Chick C., Cruickshank, Dyanne L., Miljanic, Ognjen S., and Walsh, Aron. Mon . "Absorbate-induced piezochromism in a porous molecular crystal". United States. doi:10.1021/acs.nanolett.5b00144. https://www.osti.gov/servlets/purl/1345014.
@article{osti_1345014,
title = {Absorbate-induced piezochromism in a porous molecular crystal},
author = {Hendon, Christopher H. and Wittering, Kate E. and Chen, Teng -Hao and Kaveevivitchai, Watchareeya and Popov, Ilya and Butler, Keith T. and Wilson, Chick C. and Cruickshank, Dyanne L. and Miljanic, Ognjen S. and Walsh, Aron},
abstractNote = {Atmospherically stable porous frameworks and materials are interesting for heterogeneous solid–gas applications. One motivation is the direct and selective uptake of pollutant/hazardous gases, where the material produces a measurable response in the presence of the analyte. In this report, we present a combined experimental and theoretical rationalization for the piezochromic response of a robust and porous molecular crystal built from an extensively fluorinated trispyrazole. The electronic response of the material is directly determined by analyte uptake, which provokes a subtle lattice contraction and an observable bathochromic shift in the optical absorption onset. Selectivity for fluorinated absorbates is demonstrated, and toluene is also found to crystallize within the pore. Lastly, we demonstrate the application of electronic structure calculations to predict a physicochemical response, providing the foundations for the design of electronically tunable porous solids with the chemical properties required for development of novel gas-uptake media.},
doi = {10.1021/acs.nanolett.5b00144},
journal = {Nano Letters},
number = 3,
volume = 15,
place = {United States},
year = {2015},
month = {2}
}

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Works referencing / citing this record:

CCDC 1035991: Experimental Crystal Structure Determination: HUWRUO : 1,3,5-tris((4'-(1H-pyrazol-4-yl)-2',3',5',6'-hexafluoro)phenyl)benzene
dataset, November 2014

  • Hendon, Christopher; Wittering, Kate; Chen, Teng-Hao
  • Cambridge Structural Database (CSD)
  • DOI: 10.5517/cc13s120