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Conformational property of ethoxybenzene as studied by laser-jet spectroscopy and theoretical calculations

Egawa, Toru; Yamamoto, Daisuke; Daigoku, Kota

Journal of Molecular Structure, 2010, 984(1-3), 282-286

Permalink : https://hdl.handle.net/2115/44345

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アクセス権
open access
URI
https://hdl.handle.net/2115/44345
タイトル
Conformational property of ethoxybenzene as studied by laser-jet spectroscopy and theoretical calculations
著者
Egawa, Toru ; Yamamoto, Daisuke ; Daigoku, Kota
著者名
Egawa, Toru
著者名
Yamamoto, Daisuke
著者名
Daigoku, Kota
言語
英語
キーワード
Ethoxybenzene
Conformation
Fluorescence excitation spectrum
Supersonic free jet
DFT calculations
Time-resolved DFT calculations
発行日
2010-12-15
出版者
ELSEVIER
収録物名
Journal of Molecular Structure
巻(号)
984(1-3)
ページ
282-286
抄録
The conformational property of ethoxybenzene has been investigated by means of the laser-jet spectroscopy and the theoretical calculations. The quantum-mechanical analysis of the two-dimensional potential surfaces for the S0 and S1 states that have been obtained from the DFT and TDDFT calculations, respectively, has been carried out. Its result suggested the existence of the second conformer (gauche) in addition to the main conformer (trans) in the both states, and it was predicted that the 0–0 band of the gauche conformer would appear at about 400 cm−1 lower than that of the trans conformer. The S1 ← S0 fluorescence excitation spectrum of jet-cooled ethoxybenzene has been measured. The peak that is assignable to the 0–0 band of the second conformer has been observed, whose spectral position (red-shifted from that of the trans conformer by about 229 cm−1) is qualitatively consistent with the theoretical prediction.
資源タイプ
学術雑誌論文
出版タイプ
Accepted Manuscript
PISSN
0022-2860
関連情報 (isVersionOf)
出版社版DOI
https://doi.org/10.1016/j.molstruc.2010.09.042