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International Journal of Photoenergy
Volume 2014, Article ID 597165, 11 pages
Research Article

Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch

1MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China
2Department of Physics, Hubei University, Wuhan 430062, China

Received 25 April 2014; Accepted 16 July 2014; Published 3 September 2014

Academic Editor: Yusheng Dou

Copyright © 2014 Chen-Wei Jiang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


With density-functional-based nonadiabatic molecular dynamics simulations, trans-to-cis and cis-to-trans photoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to its excited state were performed. We find a quantum yield of 32% for the trans-to-cis photoisomerization of BMH and a quantum yield of 33% for its cis-to-trans photoisomerization. For those simulations that did produce trans-to-cis isomerization, the average excited state lifetime of trans-BMH is about 1460 fs, which is much shorter than that of cis-BMH (3100 fs) in those simulations that did produce cis-to-trans isomerization. For both photoisomerization processes, rotation around the central C2=C3 bond is the dominant reaction mechanism. Deexcitation occurs at an avoided crossing near the / conical intersection, which is near the midpoint of the rotation.