Ultrafast cis-to-trans photoisomerization of a bridged azobenzene through n excitation: Rotational pathway is not restricted Academic Article uri icon


  • A bridged azobenzene was recently found by Siewertsen et al. to exhibit highly efficient photoisomerization through n absorption. In the work of the present Letter, cis-to-trans photoisomerization of this molecule in the gas phase was examined in detail via density-functional-based dynamical simulations. Our results indicate that rotation around the central NN bond is the dominant mechanism when this reaction proceeds via n excitation, and the bridging feature was found not to hinder the rotation. Nonadiabatic de-excitation occurred at an avoided crossing between the ground state and lowest singlet excited state near the midpoint of the rotational pathway. 2011 Elsevier B.V. All rights reserved.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • Jiang, C., Xie, R., Li, F., & Allen, R. E.

citation count

  • 21

complete list of authors

  • Jiang, Chen-Wei||Xie, Rui-Hua||Li, Fu-Li||Allen, Roland E

publication date

  • January 2012