Dynamics of the photocyclization of cis-stilbene to dihydrophenanthrene
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Semiclassical simulations are reported for the dynamics of the photocyclization of cis-stilbene, leading to the formation of 4a,4b-dihydrophenanthrene. Photo-excited cis-stilbene rotates about its vinyl and vinyl-phenyl bonds simultaneously. The structural changes result in a series of strong couplings between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. These couplings cause the formation of a new chemical bond between the two phenyl rings of stilbene. The length changes of different C─C bonds, corresponding to the formation of the new molecule, are presented and discussed in detail. © 2004 Taylor & Francis Group, LLC.
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