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...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
The Royal Society of Chemistry
2001
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| Online Access: | http://hdl.handle.net/20.500.11937/10407 |