ログイン
言語:

WEKO3

  • トップ
  • ランキング
To
lat lon distance
To

Field does not validate



インデックスリンク

インデックスツリー

メールアドレスを入力してください。

WEKO

One fine body…

WEKO

One fine body…

アイテム

  1. 学術雑誌論文等

Structures of water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)

https://hiroshima.repo.nii.ac.jp/records/2008929
https://hiroshima.repo.nii.ac.jp/records/2008929
a827eb7d-b453-4dc3-881a-7e935df6597d
名前 / ファイル ライセンス アクション
JChemPhys_2009_130_154304.pdf JChemPhys_2009_130_154304.pdf (976.5 KB)
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 water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)
言語 en
作成者 Inokuchi, Yoshiya

× Inokuchi, Yoshiya

en Inokuchi, Yoshiya

Search repository
Kobayashi, Yusuke

× Kobayashi, Yusuke

en Kobayashi, Yusuke

Search repository
Muraoka, Azusa

× Muraoka, Azusa

en Muraoka, Azusa

Search repository
Nagata, Takashi

× Nagata, Takashi

en Nagata, Takashi

Search repository
Ebata, Takayuki

× Ebata, Takayuki

en Ebata, Takayuki

Search repository
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) 2009 American Institute of Physics
主題
主題Scheme NDC
主題 430
内容記述
内容記述 Infrared photodissociation (IRPD) spectra of [H2O• (CO2)n]+ and [CH3OH• (CO2)n]+ (n=1–7) are measured in the 1100–3800 cm−1 region. At the same time, the solvation characteristics in the clusters are investigated theoretically; the geometry optimization and the vibrational analysis are carried out for the [H2O• (CO2)n]+ (n=1–4) and the [CH3OH• (CO2)n]+ (n=1–3) ions at the MP26-31+G* level of theory. The IRPD spectrum of the [H2O・(CO2)1]+ ion shows the free OH and the hydrogen-bonded OH stretching bands of the H2O+ ion core and the antisymmetric CO stretching band of the solvent CO2 molecule, indicating that the solvent CO2 molecule is preferentially solvated to the H2O+ ion core via the O–H• • •OCO hydrogen bond. In [H2O•(CO2)2]+, the free OH stretching band is not observed; both of the OH groups of the H2O+ ion core are hydrogen bonded to the solvent CO2 molecules. Spectral features of the IRPD spectra of [H2O•(CO2)n]+ (n=3–7) suggest that the third and the fourth CO2 molecules are bound to the oxygen atom of the H2O+ ion core, and that the first solvation shell of the H2O+ ion core becomes filled with four CO2 molecules. All the IRPD spectra of the [CH3OH•(CO2)] + (n=1–7) ions display the hydrogen-bonded OH stretching band of the CH3OH+ ion core, meaning that the solvent CO2 molecule is preferentially bonded to the OH group of the CH3OH+ ion core, similar to the case of [H2O•(CO2)n]+. Quantum chemical calculations for the [CH3OH• (CO2)1–3]+ ions demonstrate that the second and the third solvent CO2 molecules are bonded to the oxygen atom of the CH3OH+ ion core.
言語 en
出版者
出版者 American Institute of Physics
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 VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
関連情報
識別子タイプ DOI
関連識別子 10.1063/1.3116144
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/10.1063/1.3116144
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 0021-9606
開始ページ
開始ページ 154304-1
書誌情報 The Journal of Chemical Physics
The Journal of Chemical Physics

巻 130, 号 15, p. 154304-1-154304-12, 発行日 2009-04-16
旧ID 37645
戻る
0
views
See details
Views

Versions

Ver.1 2025-02-21 04:39:19.365381
Show All versions

Share

Mendeley Twitter Facebook Print Addthis

Cite as

エクスポート

OAI-PMH
  • OAI-PMH JPCOAR 2.0
  • OAI-PMH JPCOAR 1.0
  • OAI-PMH DublinCore
  • OAI-PMH DDI
Other Formats
  • JSON
  • BIBTEX

Confirm


Powered by WEKO3


Powered by WEKO3