Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8): Structural change from branched and cyclic to proton-transferred forms
Journal of Physical Chemistry A 107 巻 21 号
4230-4237 頁
2003-05-29 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Infrared photodissociation spectroscopy of [Aniline-(Water)n]+ (n = 1-8): Structural change from branched and cyclic to proton-transferred forms
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| 作成者 |
Ohashi Kazuhiko
Honkawa Yoshiki
Yamamoto Norifumi
Nishi Nobuyuki
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| 収録物名 |
Journal of Physical Chemistry A
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| 巻 | 107 |
| 号 | 21 |
| 開始ページ | 4230 |
| 終了ページ | 4237 |
| 抄録 |
Infrared photodissociation spectra of [aniline–(H2O)n]+ (n = 1–8) are measured in the 2700–3800 cm-1 region. The spectra are interpreted with the aid of density functional theory calculations. The n = 1 ion has an N–H•••O hydrogen bond. The spectrum of the n = 2 ion demonstrates a large perturbation to both of the NH oscillators, indicating the 1-1 structure where each NH bond is bound to a water molecule. For the n = 3 ion, the calculated spectrum of the 2-1 branched structure coincides well with the observed one. For the n = 4 ion, there exist three strong bands at 2960, 3100, and 3430 cm–1, and a very weak one at 3550 cm–1. The observed spectrum in the 3600–3800 cm–1 region is decomposed into four bands centered at 3640, 3698, 3710, and 3734 cm–1. The 2-2 branched isomer is responsible for all the features except the 3550 and 3710 cm–1 bands. These two bands are due to another isomer with a five-membered ring. An infrared band characteristic of the n = 5 ion appears at 3684 cm–1, which is not seen in the spectra of the n = 1–4 ions. This band is indicative of a ring structure and assigned to the free OH stretching vibration of the three-coordinated (double-acceptor–single-donor) H2O. The n = 5 ion has the five-membered ring structure with the fifth water molecule bound to the terminal (double-acceptor) H2O. The observed spectra of the n = 6–8 ions show features quite different from those of the n = 1–5 ions; a very strong and broad band emerges around 3400 cm–1, while no prominent bands appear below 3200 cm–1. It is suggested that the n = 6–8 ions have proton transferred structures.
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| 内容記述 |
This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2003, available online: http://pubs.acs.org/doi/abs/10.1021/jp0225525
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| NDC分類 |
化学 [ 430 ]
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Chemical Society
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| 発行日 | 2003-05-29 |
| 権利情報 |
Copyright (c) 2003 American Chemical Society
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| 出版タイプ | Author’s Original（十分な品質であるとして、著者から正式な査読に提出される版） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1089-5639
[DOI] http://doi.org/10.1021/jp0225525
～の異版である
[DOI] 10.1021/jp0225525
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