Host-guest interactions in an organic crystal: beta-hydroquinone clathrate with Ne and HF guests
2000 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 112, no 2, 835-840 p.Article in journal (Refereed) Published
Host-guest, guest-guest, and host-host interactions in the beta-hydroquinone clathrate crystal have been calculated from periodic and cluster-type ab initio calculations. The potential energy surfaces for the positions of the enclosed guest molecules in the cage have also been studied. The host framework remains virtually unchanged upon guest enclosure. The inclusion energy for the polar HF molecule is about -7 to -9 kcal/mol, in good agreement with our extrapolation from existing calorimetric data for HBr and HCl, and about -1 to -2 kcal/mol for Ne. The guest-guest interaction is small.
Place, publisher, year, edition, pages
2000. Vol. 112, no 2, 835-840 p.
approximation, molecules, exchange
IdentifiersURN: urn:nbn:se:kth:diva-19472ISI: 000084507000039OAI: oai:DiVA.org:kth-19472DiVA: diva2:338164
QC 201005252010-08-102010-08-10Bibliographically approved