| 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 Effects on the Encapsulation of Potassium Ion by Dibenzo-18-Crown-6 |
|
言語 |
en |
| 作成者 |
Inokuchi, Yoshiya
Ebata, Takayuki
Rizzo, Thomas R.
Boyarkin, Oleg V.
|
| 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) 2014 American Chemical Society |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
alkali metal ions |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
18-crown-6 |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
encapsulation |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
water |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
crown ether |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
infrared |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
ion trap |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
electrospray |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
solvent effect |
| 主題 |
|
|
主題Scheme |
NDC |
|
主題 |
430 |
| 内容記述 |
|
|
内容記述 |
We have measured electronic and conformer-specific vibrational spectra of hydrated dibenzo-18-crown-6 (DB18C6) complexes with potassium ion, K+・DB18C6・(H2O)n (n = 1－5), in a cold, 22-pole ion trap. We also present for comparison spectra of Rb+・DB18C6・(H2O)3 and Cs+・DB18C6・(H2O)3 complexes. We determine the number and the structure of conformers by analyzing the spectra with the aid of quantum chemical calculations. The K+・DB18C6・(H2O)1 complex has only one conformer under the conditions of our experiment. For K+・DB18C6・H2O)n with n = 2 and 3, there are at least two conformers even under the cold conditions, whereas Rb+・DB18C6・(H2O)3 and Cs+・DB18C6・(H2O)3 each exhibit only one isomer. The difference can be explained by the optimum matching in size between the K+ ion and the crown cavity; since the K+ ion can be deeply encapsulated by DB18C6 and the interaction between the K+ ion and the H2O molecules becomes weak, different kinds of hydration geometries can occur for the K+・DB18C6 complex, giving multiple conformations in the experiment. For K+・DB18C6・(H2O)n (n = 4 and 5) complexes, only a single isomer is found. This is attributed to a cooperative effect of the H2O molecules on the hydration of K+・DB18C6; the H2O molecules form a ring, which is bound on top of the K+・DB18C6 complex. According to the stable structure determined in this study, the K+ ion in the K+・DB18C6・(H2O)n complexes tends to be pulled largely out from the crown cavity by the H2O molecules with increasing n. Multiple conformations observed for the K+ complexes will have an advantage for the effective capture of the K+ ion over the other alkali metal ions by DB18C6 because of entropic effects on the formation of hydrated complexes. |
|
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 the American Chemical Society, 2014, available online: http://pubs.acs.org/doi/abs/10.1021/ja4086066. |
| 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 21350016, and the Swiss National Science foundation through grant 200020_130579 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/ja4086066 |
| 関連情報 |
|
|
|
識別子タイプ |
PMID |
|
|
関連識別子 |
24422522 |
| 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/ja4086066 |
| 収録物識別子 |
|
|
収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0002-7863 |
| 開始ページ |
|
|
開始ページ |
1815 |
| 書誌情報 |
Journal of the American Chemical Society
Journal of the American Chemical Society
巻 136,
号 5,
p. 1815-1824,
発行日 2014-02-05
|
| 旧ID |
37981 |
JAmChemSoc_2014_136_1815.pdf (2.6 MB)
