An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures
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Authors
Ogden, Mark
Rohl, Andrew
Gale, Julian
Date
2001Type
Journal Article
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Ogden, Mark and Rohl, Andrew and Gale, Julian. 2001. An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures. Chemistry Communications. 2001: pp. 1626-1627.
Source Title
Chemistry Communications
DOI
ISSN
Faculty
Department of Applied Chemistry
School of Science
Faculty of Science and Engineering
Remarks
This journal is © The Royal Society of Chemistry 2001
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Abstract
We report the first quantum mechanical calculations of p-tert-butylcalix[4]arene inclusion complexes in the crystalline state with geometrical aspects demonstrating good agreement with experiment, while comparison of the configurations calculated for an isolated complex and in the crystal, illustrate that crystal packing forces contribute to the observed structure of the host–guest assembly.
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