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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes

http://hdl.handle.net/2237/0002002100
http://hdl.handle.net/2237/0002002100
76dad463-6cd2-4c23-b4a8-f12eacad49bb
名前 / ファイル ライセンス アクション
kawashima-cyclophane-revise-2.pdf kawashima-cyclophane-revise-2.pdf (4.5 MB)
Item type itemtype_ver1(1)
公開日 2022-02-14
タイトル
タイトル Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes
言語 en
著者 Kawashima, Hiroyuki

× Kawashima, Hiroyuki

en Kawashima, Hiroyuki

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Ukai, Shusaku

× Ukai, Shusaku

en Ukai, Shusaku

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Nozawa, Ryo

× Nozawa, Ryo

en Nozawa, Ryo

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Fukui, Norihito

× Fukui, Norihito

en Fukui, Norihito

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Fitzsimmons, Garrett

× Fitzsimmons, Garrett

en Fitzsimmons, Garrett

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Kowalczyk, Tim

× Kowalczyk, Tim

en Kowalczyk, Tim

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Fliegl, Heike

× Fliegl, Heike

en Fliegl, Heike

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Shinokubo, Hiroshi

× Shinokubo, Hiroshi

en Shinokubo, Hiroshi

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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
言語 en
権利情報 This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Journal of the American Chemical Society], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-8JFCVA9W9DZDM55GPQF4].”
内容記述
内容記述 Three-dimensional aromaticity arising from the close stacking of two antiaromatic π-conjugated macrocycles has recently received considerable attention. Here, a cyclophane consisting of two antiaromatic Ni(II) norcorrole units tethered with two flexible alkyl chains was synthesized. The norcorrole cyclophane showed crystal polymorphism providing three different solid-state structures. Surprisingly, one of them adopted an aligned face-to-face stacking arrangement with negligible displacement along the slipping axis. Although the exchange repulsion between two π-clouds should be maximized in this orientation, the π–π distance is remarkably close (3.258 Å). Three-dimensional aromaticity in this conformation has been supported experimentally and theoretically as evidenced by small bond length alternations as well as the presence of a diatropic ring current. An analogous cyclophane with two aromatic Ni(II) porphyrin units was prepared for comparison. The porphyrin cyclophane exhibited a slipped-stacking conformation with a larger displacement (2.9 Å) and a larger interplanar distance (3.402 Å) without noticeable change of the aromaticity of each porphyrin unit. In solution, the norcorrole cyclophane forms a twist stacking arrangement with effective interplanar orbital overlap and exists in an equilibrium between stacked and nonstacked structures. Thermodynamic parameters of the stacking process were estimated, revealing an inherently large attractive interaction operating between two norcorrole units, which has been further supported by energy decomposition analysis.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 ACS Publications
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
関連情報
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/jacs.1c04348
収録物識別子
収録物識別子タイプ PISSN
収録物識別子 0002-7863
書誌情報 en : Journal of the American Chemical Society

巻 143, 号 28, p. 10676-10685, 発行日 2021-07-21
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日付 2022-07-21
日付タイプ Available
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