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Structures of [(CO2)n(CH3OH)m]− (n = 1−4, m = 1, 2) Cluster Anions
https://hiroshima.repo.nii.ac.jp/records/2007481
https://hiroshima.repo.nii.ac.jp/records/2007481ec9f33e7-c2f8-4563-b643-715121e7bd4d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JPhysChemA_2008_112_4906.pdf (813.6 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Structures of [(CO2)n(CH3OH)m]− (n = 1−4, m = 1, 2) Cluster Anions | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Muraoka, Azusa
× Muraoka, Azusa
× Inokuchi, Yoshiya
× Nagata, Takashi
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 2008 American Chemical Society | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | Other | |||||||||||
| 主題 | Infrared photodissociation spectroscopy | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | Other | |||||||||||
| 主題 | hydrogen bond | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | Other | |||||||||||
| 主題 | electronic isomer | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | Other | |||||||||||
| 主題 | ab initio calculation | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | NDC | |||||||||||
| 主題 | 430 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | The infrared photodissociation spectra of [(CO2)n(CH3OH)m]- (n = 1－4, m = 1, 2) are measured in the 2700－3700 cm-1 range. The observed spectra consist of an intense broad band characteristic of hydrogen-bonded OH stretching vibrations at ≈3300 cm-1 and congested vibrational bands around 2900 cm-1. No photofragment signal is observed for [(CO2)1, 2(CH3OH)1]- in the spectral range studied. Ab initio calculations are performed at the MP2/6-311++G** level to obtain structural information such as optimized structures, stabilization energies, and vibrational frequencies of [(CO2)n(CH3OH)m]-. Comparison between the experimental and theoretical results reveals the structural properties of [(CO2)n(CH3OH)m]-: (1) the incorporated CH3OH interacts directly with either CO2- or C2O4- core by forming an O－H・・・O linkage; (2) the introduction of CH3OH promotes charge localization in the clusters via the hydrogen-bond formation, resulting in the predominance of CO2-・(CH3OH)m(CO2)n-1 isomeric forms over C2O4-・(CH3OH)m(CO2)n-2; (iii) the hydroxyl group of CH3OH provides an additional solvation cite for neutral CO2 molecules. | |||||||||||
| 言語 | en | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2008, available online: http://pubs.acs.org/doi/abs/10.1021/jp800289g. | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | This work was supported by Grants-in-Aid for Scientific Research (Grant Nos. 18550007 and 19029011) from Japan Society for the Promotion of Science (JSPS), and from the Ministry of Education, Culture, Sports, Science and Technology (MEXT). | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | American Chemical Society | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | AO | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_b1a7d7d4d402bcce | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1021/jp800289g | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | PMID | |||||||||||
| 関連識別子 | 18461917 | |||||||||||
| 関連情報 | ||||||||||||
| 関連タイプ | isVersionOf | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1021/jp800289g | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1089-5639 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 4906 | |||||||||||
| 書誌情報 |
Journal of Physical Chemistry A Journal of Physical Chemistry A 巻 112, 号 22, p. 4906-4913, 発行日 2008-06-05 |
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| 旧ID | 37971 | |||||||||||
