Tuning the separation and coupling of corannulene trianion-radicals through sizable alkali metal belts

Chemical Science
Sarah N SpisakMarina A Petrukhina

Abstract

The first heterobimetallic sandwich-type aggregate formed by bowl-shaped corannulene trianion-radicals, C20H10˙3-, has been synthesized using mixed-metal reduction of C20H10. The product was crystallographically characterized to reveal the self-assembly of [Cs+//(C20H103-)/4K+/(C20H103-)//Cs+], in which two triply-charged corannulene decks encapsulate a rectangle of four potassium ions (the K···K separations are 4.212(4) and 5.185(4) Å), with the exterior concave bowl cavities being selectively filled by one cesium ion each. In order to provide insights into the geometrical features and electronic structure of this novel mixed-metal organometallic self-assembly, an in-depth theoretical investigation has been carried out. Specifically, the influence of internal metal binding on the geometry and magnetic coupling of C20H10˙3- radicals is investigated for Group 1 metals. This study reveals that replacement of the sandwiched potassium ions with larger (Cs) and smaller (Li) ions allows variation of the size of the encapsulated metal belts, and thus enables tuning of the coupling of C20H10˙3- radicals.

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Citations

Aug 3, 2017·Physical Chemistry Chemical Physics : PCCP·Qi XuAndrey Yu Rogachev
Mar 7, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Marina A Petrukhina
Aug 21, 2019·Angewandte Chemie·Zheng ZhouMarina A Petrukhina
Mar 13, 2020·Physical Chemistry Chemical Physics : PCCP·Melisa Alkan, Andrey Yu Rogachev
Jun 30, 2019·Angewandte Chemie·Zheng ZhouMarina A Petrukhina
Aug 8, 2019·Chemistry : a European Journal·Andrey Yu RogachevMarina A Petrukhina
Mar 26, 2021·Journal of the American Chemical Society·Yiqun ZhangQian Miao
Feb 23, 2021·Angewandte Chemie·Zheng ZhouMarina A Petrukhina
Jun 8, 2021·Chemical Science·Ephrath SolelEhud Keinan
Jun 7, 2018·Accounts of Chemical Research·Alexander V ZabulaMarina A Petrukhina
Mar 20, 2019·Chemical Reviews·Stuart D RobertsonRobert E Mulvey

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