Volume 134, Issue 14 e202200688
Forschungsartikel

Molecular and Spin Structures of a Through-Space Conjugated Triradical System

Dr. Takuya Kodama

Dr. Takuya Kodama

Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043 Japan

Current Address: Department of Applied Chemistry, Graduate School of Engineering, Osaka University, Suita, Osaka, 565-0871 Japan

Innovative Catalysis Science Division (ICS), Institute for Open and Transdisciplinary Research Initiatives (OTRI), Osaka University, Suita, Osaka, 565-0871 Japan

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Mitsuya Aoba

Mitsuya Aoba

Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043 Japan

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Prof. Yasukazu Hirao

Corresponding Author

Prof. Yasukazu Hirao

Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043 Japan

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Samara Medina Rivero

Samara Medina Rivero

Department of Physical Chemistry, University of Málaga, Andalucia-Tech Campus de Teatinos s/n, 29071 Málaga, Spain

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Prof. Juan Casado

Corresponding Author

Prof. Juan Casado

Department of Physical Chemistry, University of Málaga, Andalucia-Tech Campus de Teatinos s/n, 29071 Málaga, Spain

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Prof. Takashi Kubo

Corresponding Author

Prof. Takashi Kubo

Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043 Japan

Innovative Catalysis Science Division (ICS), Institute for Open and Transdisciplinary Research Initiatives (OTRI), Osaka University, Suita, Osaka, 565-0871 Japan

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First published: 27 January 2022

Abstract

A through-space conjugated multi-phenalenyl triradical 1a has been prepared and characterized. Partial occupancy of doubly degenerate molecular orbitals in 1a leads to Jahn–Teller distortion, creating a molecular skeleton in which C2v doublet states are lower in energy than undistorted D3h doublet and quartet states. Triradical 1a exists in an acute form in the solution state, whereas it adopts a preferred obtuse form in the solid state. The results of the investigation show that these two distorted forms are reversibly interconverted by thermal energy.

Conflict of interest

The authors declare no conflict of interest.

Data Availability Statement

The data that support the findings of this study are available in the Supporting Information of this article.

The full text of this article hosted at iucr.org is unavailable due to technical difficulties.