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
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    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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301241
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