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Ultraviolet Photodissociation Spectroscopy of Cold K+•Calix[4]arene Complex in the Gas Phase

https://hiroshima.repo.nii.ac.jp/records/2007491
https://hiroshima.repo.nii.ac.jp/records/2007491
2c648f51-b346-4bbb-bed7-46d6aae7c270
名前 / ファイル ライセンス アクション
JPhysChemA_2015_119_8512.pdf JPhysChemA_2015_119_8512.pdf (1.2 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 Ultraviolet Photodissociation Spectroscopy of Cold K+•Calix[4]arene Complex in the Gas Phase
言語 en
作成者 Inokuchi, Yoshiya

× Inokuchi, Yoshiya

en Inokuchi, Yoshiya

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Soga, Kazuki

× Soga, Kazuki

en Soga, Kazuki

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Hirai, Kenta

× Hirai, Kenta

en Hirai, Kenta

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Kida, Motoki

× Kida, Motoki

en Kida, Motoki

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Morishima, Fumiya

× Morishima, Fumiya

en Morishima, Fumiya

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Ebata, Takayuki

× Ebata, Takayuki

en Ebata, Takayuki

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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) 2015 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 c 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.5b05328.
主題
主題Scheme Other
主題 calix[4]arene
主題
主題Scheme Other
主題 alkali metal
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 ultraviolet
主題
主題Scheme Other
主題 conformation
主題
主題Scheme NDC
主題 430
内容記述
内容記述 The cooling of ionic species in the gas phase greatly simplifies the UV spectrum, which is of special importance to study the electronic and geometric structures of large systems, such as bio-related molecules and host-guest complexes. Many efforts have been devoted to achieving the ion cooling with a cold quadrupole Paul ion trap (QIT), but one problem was insufficient cooling of ions (up to ~30 K) in the QIT. In this study, we construct a mass spectrometer for ultraviolet photodissociation (UVPD) spectroscopy of gas-phase cold ions. The instrument consists of an electrospray ion source, a QIT cooled with a He cryostat, and a time-of-flight mass spectrometer. Giving a great care for the cooling condition, we can achieve ~10 K for the vibrational temperature of ions in the QIT, which is estimated from UVPD spectra of the benzo-18-crown-6 (B18C6) complex with potassium ion, K+•B18C6. Using this setup, we measure a UVPD spectrum of cold calix[4]arene (C4A) complex with potassium ion, K+•C4A. The spectrum shows a very weak band and a strong one at 36018 and 36156 cm–1, respectively, accompanied by many sharp vibronic bands in the 36000–36600 cm–1 region. In the geometry optimization of the K+•C4A complex, we obtain three stable isomers: one endo and two exo forms. On the basis of the total energy and UV spectral patterns predicted by density functional theory calculations, we attribute the structure of the K+•C4A complex to the endo isomer (C2 symmetry), in which the K+ ion is located inside the cup of C4A. The vibronic bands of K+•C4A at 36018 and 36156 cm–1 are assigned to the S1(A)–S0(A) and S2(B)–S0(A) transitions of the endo isomer, respectively.
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 the Japan Society for the Promotion of Science (JSPS) through the program “Strategic Young Researcher Overseas Visits Program for Accelerating Brain Circulation".
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.5b05328
関連情報
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpca.5b05328
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 8512
書誌情報 Journal of Physical Chemistry A
Journal of Physical Chemistry A

巻 119, 号 31, p. 8512-8518, 発行日 2015-08-06
旧ID 46471
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