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: |
Royal Society of Chemistry
2001
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| Online Access: | http://xlink.rsc.org/?DOI=b104193m http://hdl.handle.net/20.500.11937/46248 |
| _version_ | 1848757506440953856 |
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| author | Ogden, Mark Rohl, Andrew Gale, Julian |
| author_facet | Ogden, Mark Rohl, Andrew Gale, Julian |
| author_sort | Ogden, Mark |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T09:29:11Z |
| format | Journal Article |
| id | curtin-20.500.11937-46248 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:29:11Z |
| publishDate | 2001 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-462482019-02-19T05:35:18Z An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures Ogden, Mark Rohl, Andrew Gale, Julian calixarene computational chemistry 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. 2001 Journal Article http://hdl.handle.net/20.500.11937/46248 http://xlink.rsc.org/?DOI=b104193m http://www.rsc.org/publishing/journals/CC/article.asp?doi=b104193m Royal Society of Chemistry fulltext |
| spellingShingle | calixarene computational chemistry Ogden, Mark Rohl, Andrew Gale, Julian An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title_full | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title_fullStr | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title_full_unstemmed | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title_short | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| title_sort | ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures |
| topic | calixarene computational chemistry |
| url | http://xlink.rsc.org/?DOI=b104193m http://xlink.rsc.org/?DOI=b104193m http://hdl.handle.net/20.500.11937/46248 |