Issue 17, 2001
From the journal:

Chemical Communications

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

Mark I. Ogden,*a   Andrew L. Rohla  and  Julian D. Galeb  

* Corresponding authors

a School of Applied Chemistry, Curtin University of Technology, GPO Box U1987, Perth, Australia.
E-mail: mark@crystallization.curtin.edu.au;
Fax: +618 9266 2300;
Tel: +618 9266 2483

b Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, UK

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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Article information

DOI
https://doi.org/10.1039/B104193M
Article type
Communication
Submitted
14 Jun 2001
Accepted
16 Jul 2001
First published
09 Aug 2001

Chem. Commun., 2001, 1626-1627

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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

M. I. Ogden, A. L. Rohl and J. D. Gale, Chem. Commun., 2001, 1626 DOI: 10.1039/B104193M

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