Molecular hydrogen encapsulation in spherophanes

Saal, Amar; Jarrosson, Thibaut; Ouamerali, Ourida; Daul, Claude

doi:10.1016/j.cplett.2009.08.076

Back

Journal article

Molecular hydrogen encapsulation in spherophanes

Saal, Amar Department of Chemistry, University of Fribourg, Switzerland - LPCTCI Laboratory, Faculty of Chemistry, USTHB University El Alia, Algiers, Algeria
Jarrosson, Thibaut Institut Charles Gerhardt de Montpellier, France
Ouamerali, Ourida LPCTCI Laboratory, Faculty of Chemistry, USTHB University El Alia, Algiers, Algeria
Daul, Claude Department of Chemistry, University of Fribourg, Switzerland

01.09.2009

Published in:

Chemical Physics Letters. - 2009, vol. 480, no. 4-6, p. 225-230

English Molecular hydrogen insertion in and release from four molecular containers, spherophanes, have been studied with different computational methods. It has been found that dispersion interactions are very important in these systems; they govern their stability and the potential energy barriers. The calculated energy barriers are very high so that H₂ could not enter to/release from the cavity of the spherophanes through the benzene rings. The hydrogen molecule would rather prefer to follow the 4H-approach. The M05-2X/6-31G(d) results show that the encapsulation of H₂ inside these spherophanes is stabilizing. The energy barriers for H₂ to enter to (to release from) the spherophanes’ cages are compared with those of open fullerenes.

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

Language