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 CC bonds, corresponding to the formation of the new molecule, are presented and discussed in detail. 2004 Taylor & Francis Group, LLC.
