Show simple item record

dc.contributor.authorOgden, Mark
dc.contributor.authorRohl, Andrew
dc.contributor.authorGale, Julian
dc.date.accessioned2017-01-30T11:18:34Z
dc.date.available2017-01-30T11:18:34Z
dc.date.created2009-03-05T00:55:25Z
dc.date.issued2001
dc.identifier.citationOgden, 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.urihttp://hdl.handle.net/20.500.11937/10407
dc.identifier.doi10.1039/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.publisherThe Royal Society of Chemistry
dc.titleAn ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures
dc.typeJournal Article
dcterms.source.volume2001
dcterms.source.startPage1626
dcterms.source.endPage1627
dcterms.source.issn13597345
dcterms.source.titleChemistry Communications
curtin.note

This journal is © The Royal Society of Chemistry 2001

curtin.accessStatusFulltext not available
curtin.facultyDepartment of Applied Chemistry
curtin.facultySchool of Science
curtin.facultyFaculty of Science and Engineering


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record