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6064595 
Journal Article 
UV-Vis spectrum of simple hydrocarbons in a zeolite cavity. A supramolecular charge transfer 
Montero, LA; Diaz, LA; Castillo, N 
2002 
Yes 
Chemical Physics Letters
ISSN: 0009-2614 
364 
1-2 
176-179 
WOS:000178278000028 
Experimental findings show that ethylene included in a zeolite cavity absorbs visible light to allow photochemical reactions. This evident supramolecular effect is explained in this Letter in terms of a charge transfer transition upon excitation. According a priori NDOL calculations the charge transfer of ethylene occurs between the HOMO, localized on the trapped molecule, and electronic states distributed on the zeolite network, together with a very perturbed intramolecular transition in ethylene. The cases of methane and ethane were also studied and a drop of about 4 eV is always observed in the first electronic transition energy when included in the zeolite cage with respect to the isolated molecules.