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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/2007494
2a12c8bb-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 JPhysChemA_2018_122_3754.pdf (3.8 MB)
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

en Inokuchi, Yoshiya

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Ebata, Takayuki

× Ebata, Takayuki

en Ebata, Takayuki

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Rizzo, Thomas R.

× Rizzo, Thomas R.

en 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
旧ID 45933
備考 Post-print version/PDF may be used in an institutional repository after an embargo period of 12 months.
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