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A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

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Title: A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism
Authors: Harabuchi, Yu Browse this author
Ishii, Moe Browse this author
Nakayama, Akira Browse this author →KAKEN DB
Noro, Takeshi Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: excited states
ground states
isomerisation
organic compounds
perturbation theory
photochemistry
reaction kinetics theory
rotational isomerism
vibrational states
Issue Date: 14-Feb-2013
Publisher: American Institute of Physics
Journal Title: Journal of Chemical Physics
Volume: 138
Issue: 6
Start Page: 064305
Publisher DOI: 10.1063/1.4790611
PMID: 23425469
Abstract: A multireference second-order perturbation theory is applied to calculate equilibrium structures and vibrational frequencies of trans-azobenzene in the ground and nπ* excited states, as well as the reaction pathways for rotation and inversion mechanism in the nπ* excited state. It is found that the NN stretching frequency exhibits a slight increase at the minimum energy structure in the nπ* state, which is explained by the mixing of the NN stretching mode with the CN symmetric stretching mode. We also calculate the NN stretching frequency at several selected structures along the rotation and inversion pathways in the nπ* state, and show that the frequency decreases gradually along the rotation pathway while it increases by ca. 300 cm^[-1] along the inversion pathway. The frequencies and energy variations along the respective pathways indicate that the rotation pathway is more consistent with the experimental observation of the NN stretching frequency in nπ* excitation.
Rights: Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 138, 064305 (2013) and may be found at https://dx.doi.org/10.1063/1.4790611
Type: article
URI: http://hdl.handle.net/2115/52259
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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