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 | 2017-01-30T11:18:34Z | |
| dc.date.available | 2017-01-30T11:18:34Z | |
| dc.date.created | 2009-03-05T00:55:25Z | |
| dc.date.issued | 2001 | |
| dc.identifier.citation | Ogden, Mark and Rohl, Andrew and Gale, Julian. 2001. An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures. Chemistry Communications. 2001: pp. 1626-1627. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/10407 | |
| dc.identifier.doi | 10.1039/b104193m | |
| 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 | The Royal Society of 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.startPage | 1626 | |
| dcterms.source.endPage | 1627 | |
| dcterms.source.issn | 13597345 | |
| dcterms.source.title | Chemistry Communications | |
| curtin.note |
This journal is © The Royal Society of Chemistry 2001 | |
| curtin.accessStatus | Fulltext not available | |
| curtin.faculty | Department of Applied Chemistry | |
| curtin.faculty | School of Science | |
| curtin.faculty | Faculty of Science and Engineering |