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Microhydration of Dibenzo-18-Crown-6 Complexes with K+, Rb+, and Cs+ Investigated by Cold UV and IR Spectroscopy in the Gas Phase
https://hiroshima.repo.nii.ac.jp/records/2007494
https://hiroshima.repo.nii.ac.jp/records/20074942a12c8bb-1ded-4658-9180-723608901916
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JPhysChemA_2018_122_3754.pdf (3.8 MB)
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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 | Microhydration of Dibenzo-18-Crown-6 Complexes with K+, Rb+, and Cs+ Investigated by Cold UV and IR Spectroscopy in the Gas Phase | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Inokuchi, Yoshiya
× Inokuchi, Yoshiya
× Ebata, Takayuki
× Rizzo, Thomas R.
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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) 2018 American Chemical Society | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'Journal of Physical Chemistry A', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.7b12385. | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | NDC | |||||||||||
| 主題 | 430 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | In this paper, we examine the hydration structure of dibenzo-18-crown-6 (DB18C6) complexes with K+, Rb+, and Cs+ ion in the gas phase. We measure well-resolved UV photodissociation (UVPD) spectra of K+•DB18C6•(H2O)n, Rb+•DB18C6•(H2O)n, and Cs+•DB18C6•(H2O)n (n = 1–8) complexes in a cold, 22-pole ion trap. We also measure IR-UV double-resonance spectra of the Rb+•DB18C6•(H2O)1–5 and the Cs+•DB18C6•(H2O)3 complexes. The structure of the hydrated complexes is determined or tentatively proposed on the basis of the UV and IR spectra with the aid of quantum chemical calculations. Bare complexes (K+•DB18C6, Rb+•DB18C6, and Cs+•DB18C6) have a similar boat-type conformation, but the distance between the metal ions and the DB18C6 cavity increases with increasing ion size from K+ to Cs+. Though the structural difference of the bare complexes is small, it highly affects the manner in which each is hydrated. For the hydrated K+•DB18C6 complexes, water molecules bind on both sides (top and bottom) of the boat-type K+•DB18C6 conformer, while hydration occurs only on top of the Rb+•DB18C6 and Cs+•DB18C6 complexes. Based on our analysis of the hydration manner of the gas phase complexes, we propose that for Rb+•DB18C6 and Cs+•DB18C6 complexes in aqueous solution, water molecules will preferentially bind on top of the boat conformers because of the displaced position of the metal ions relative to DB18C6. In contrast, the K+•DB18C6 complex can accept H2O molecules on both sides of the boat conformation. We also propose that the characteristic solvation manner of the K+•DB18C6 complex will contribute entropically to its high stability and thus to preferential capture of K+ ion by DB18C6 in solution. | |||||||||||
| 言語 | en | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | This work is partly supported by JSPS KAKENHI Grant Number JP16H04098, and the Swiss National Science foundation through grant 200020_165908 and École Polytechnique Fédérale de Lausanne (EPFL). | |||||||||||
| 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/acs.jpca.7b12385 | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | PMID | |||||||||||
| 関連識別子 | 29582664 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1089-5639 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1520-5215 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 3754 | |||||||||||
| 書誌情報 |
Journal of Physical Chemistry A Journal of Physical Chemistry A 巻 122, 号 15, p. 3754-3763, 発行日 2018-04-19 |
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| 旧ID | 45933 | |||||||||||
| 備考 | Post-print version/PDF may be used in an institutional repository after an embargo period of 12 months. | |||||||||||
