An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures
| dc.contributor.author | Ogden, Mark | |
| dc.contributor.author | Rohl, Andrew | |
| dc.contributor.author | Gale, Julian | |
| dc.date.accessioned | 2017-01-30T15:26:02Z | |
| dc.date.available | 2017-01-30T15:26:02Z | |
| dc.date.created | 2008-11-12T23:21:36Z | |
| dc.date.issued | 2001 | |
| dc.identifier.citation | 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. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/46248 | |
| dc.description.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. | |
| dc.publisher | Royal Society of Chemistry | |
| dc.relation.uri | http://xlink.rsc.org/?DOI=b104193m | |
| dc.relation.uri | http://www.rsc.org/publishing/journals/CC/article.asp?doi=b104193m | |
| dc.subject | calixarene | |
| dc.subject | computational chemistry | |
| dc.title | An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures | |
| dc.type | Journal Article | |
| dcterms.source.volume | 2001 | |
| dcterms.source.number | 17 | |
| dcterms.source.startPage | 1626 | |
| dcterms.source.endPage | 1627 | |
| dcterms.source.title | Chemical Communications | |
| curtin.note |
This article was originally published by the Royal Society of Chemistry. | |
| curtin.note |
It may not be further made available or distributed. | |
| curtin.department | Nanochemistry Research Institute | |
| curtin.identifier | EPR-626 | |
| curtin.accessStatus | Open access | |
| curtin.faculty | Nanochemistry Research Centre |