Ultrafast cis-to-trans photoisomerization of a bridged azobenzene through n excitation: Rotational pathway is not restricted
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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.
author list (cited authors)
Jiang, C., Xie, R., Li, F., & Allen, R. E.
complete list of authors
Jiang, Chen-Wei||Xie, Rui-Hua||Li, Fu-Li||Allen, Roland E