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Dynamics of the photoinduced ring-opening of stilbene, a prototypical diarylethene
 

Summary: Dynamics of the photoinduced ring-opening of stilbene,
a prototypical diarylethene
Petra Sauer, Roland E. Allen *
Department of Physics, Texas A&M University, College Station, TX 77843, United States
Received 22 August 2006; in final form 24 November 2006
Available online 15 December 2006
Abstract
Simulations of the photoconversion of 4a,4b-dihydrophenanthrene (DHP) to stilbene, using semiclassical electron-radiation-ion
dynamics, are reported. The carbon single bond connecting the phenyl rings breaks approximately 200 fs after the laser pulse is turned
off. In the results shown here, the excited cis-stilbene molecule then further isomerizes to the trans conformation after about 1 ps. Each of
these two changes of molecular geometry involves a HOMO≠LUMO avoided crossing, which produces a transfer of electronic popula-
tion from LUMO to HOMO. These detailed dynamical simulations are consistent with the interpretation that ring-opening in stilbene is
a single photon process.
” 2007 Elsevier B.V. All rights reserved.
1. Introduction
Derivatives of diarylethenes, especially those with thio-
phene rings, are currently being investigated as candidates
for switches in molecular electronic devices, or for other
applications, because of their photochromic properties
[1≠6]. In these molecules ring-opening is induced with visi-

  

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

 

Collections: Physics