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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An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures

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, illustrat...

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Bibliographic Details
Main Authors:	Ogden, Mark, Rohl, Andrew, Gale, Julian
Format:	Journal Article
Published:	Royal Society of Chemistry 2001
Subjects:	calixarene computational chemistry
Online Access:	http://xlink.rsc.org/?DOI=b104193m http://hdl.handle.net/20.500.11937/46248

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