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Molecular hydrogen encapsulation in spherophanes

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

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

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...

Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

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

In: Journal of Molecular Modeling, 2009, vol. 15, no. 9, p. 1067-1078