Formation of Semi-Covalent Bond in [(N2O)nH2O]+ (n = 2-7) Cluster Ions Studied by IR Spectroscopy
Journal of Physical Chemistry A 114 巻 42 号
11037-11042 頁
2010-10-28 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Formation of Semi-Covalent Bond in [(N2O)nH2O]+ (n = 2-7) Cluster Ions Studied by IR Spectroscopy
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| 作成者 |
Matsushima Ryoko
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| 収録物名 |
Journal of Physical Chemistry A
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| 巻 | 114 |
| 号 | 42 |
| 開始ページ | 11037 |
| 終了ページ | 11042 |
| 抄録 |
IR photodissociation (IRPD) spectra of [(N2O)nH2O]+ with n = 2－7 are measured in the 1100－3800 cm-1 region. In parallel, the geometry optimization and the vibrational analysis are carried out at the B3LYP/6-311++G(d,p) level of theory. In the OH stretching (2400－3800 cm-1) region, the IRPD spectrum of the [(N2O)2H2O]+ ion shows a sharp band at 3452 cm-1 and a broad one at around 2700 cm-1, which are assignable to the stretching vibrations of the free and hydrogen-bonded OH groups, respectively. The IRPD spectra of the [(N2O)nH2O]+ (n = 3－7) ions show no band of the free OH stretching vibration, indicating that both of the OH groups are hydrogen-bonded to solvent N2O molecules. The IRPD spectra of the n = 2－7 ions also show the ν1 and ν3 vibrations of the N2O components at around 1250 and 2200 cm-1, respectively. Comparison of the IRPD spectra with the calculated IR spectra suggests that the [(N2O)nH2O]+ cluster ions have an (N2O･H2O)+ ion core, in which the positive charge is delocalized over the H2O and N2O components, and that an intermolecular semi-covalent bond is formed between the oxygen atoms of H2O and N2O through the charge resonance interaction.
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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, 2010, available online: http://pubs.acs.org/doi/abs/10.1021/jp100336h.
This work is supported by Grant-in-Aids (Grant Nos. 18205003 and 21350016) for Scientific Research from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT).
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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 | 2010-10-28 |
| 権利情報 |
Copyright (c) 2010 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] 10.1021/jp100336h
[DOI] http://dx.doi.org/10.1021/jp100336h
～の異版である
[PMID] 20364853
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