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Host-guest interactions in an organic crystal: beta-hydroquinone clathrate with Ne and HF guests
2000 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 112, nr 2, s. 835-840Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2000. Vol. 112, nr 2, s. 835-840
Emneord [en]
approximation, molecules, exchange
Identifikatorer
URN: urn:nbn:se:kth:diva-19472ISI: 000084507000039OAI: oai:DiVA.org:kth-19472DiVA, id: diva2:338164
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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