An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures
Access Status
Open access
Authors
Ogden, Mark
Rohl, Andrew
Gale, Julian
Date
2001Type
Journal Article
Metadata
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Ogden, Mark I. and Rohl, Andrew L. and Gale, Julian D.. 2001. An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures . Chemical Communications 2001 (17): 1626-1627.
Source Title
Chemical Communications
Additional URLs
Faculty
Nanochemistry Research Centre
School
Nanochemistry Research Institute
Remarks
This article was originally published by the Royal Society of Chemistry.
It may not be further made available or distributed.
Collection
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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