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Dynamics of the photocyclization of cis-stilbene to dihydrophenanthrene
 

Summary: Dynamics of the photocyclization of cis-stilbene to
dihydrophenanthrene
YUSHENG DOU and ROLAND E. ALLEN*
Institute for Quantum Studies and Physics Department,
Texas A&M University, College Station, TX 77843, USA
(Received 15 February 2004)
Abstract. 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
vinyl­phenyl 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.
1. Introduction
Stilbene is a prototype molecule for investigating photo-isomerization, and has
been the subject of a substantial number of studies [1­4]. The photo-isomerization
process is of interest because it is the primary event in vision [5]. Isomerization of
stilbene can start from either the cis or the trans geometry. When the reaction

  

Source: Allen, Roland E. - Department of Physics and Astronomy, Texas A&M University

 

Collections: Physics