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

Harabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, Tetsuya

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

Harabuchi, Yu; Ishii, Moe; Nakayama, Akira et al.

Journal of Chemical Physics, 2013, 138(6), 064305

Permalink : https://hdl.handle.net/2115/52259

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アクセス権	open access
URI	https://hdl.handle.net/2115/52259
タイトル	A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism
著者	Harabuchi, Yu ; Ishii, Moe ; Nakayama, Akira ; Noro, Takeshi ; Taketsugu, Tetsuya
著者名 Harabuchi, Yu
著者名 Ishii, Moe
e-Rad_Researcher 10422007 著者名 Nakayama, Akira
e-Rad_Researcher 50125340 著者名 Noro, Takeshi
e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya
言語	英語
キーワード	excited states
	ground states
	isomerisation
	organic compounds
	perturbation theory
	photochemistry
	reaction kinetics theory
	rotational isomerism
	vibrational states
発行日	2013-02-14
出版者	American Institute of Physics
収録物名	Journal of Chemical Physics
巻(号)	138(6)
ページ	064305
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	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
PISSN	0021-9606
関連情報	PMID 23425469
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1063/1.4790611