Dicationic dibenzo[1,4]azaborine with an open-shell electronic structure

Peiyuan Yang; Yizhou Chen; Takuma Kuroda; Haruto Morishita; Hiroki Fukumoto; Masato Morita; Koichiro Masada; Takahiro Sasamori; Kazuya Kubo; Kazuhiro Marumoto; Ryo Inoue; Shin-ichiro Kato; Tomohiro Agou

doi:10.1039/D5CC01762A

Dicationic dibenzo[1,4]azaborine with an open-shell electronic structure†‡

Peiyuan Yang,§^a Yizhou Chen,^b Takuma Kuroda,^c Haruto Morishita,^d Hiroki Fukumoto,

^a Masato Morita,

^a Koichiro Masada,

^b Takahiro Sasamori,

^b Kazuya Kubo,

^c Kazuhiro Marumoto,

*^b Ryo Inoue,

*^c Shin-ichiro Kato

*^d and Tomohiro Agou

*^c

Author affiliations

* Corresponding authors

^a Department of Quantum Beam Science, Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Naka-narusawa, Hitachi, Ibaraki 316-8511, Japan

^b Institute of Pure and Applied Sciences, and Tsukuba Research Center for Energy Materials Sciences (TREMS), University of Tsukuba, 1-1-1 Tennoudai, Tsukuba, Ibaraki 305-8571, Japan

^c Department of Material Science, Graduate School of Science, University of Hyogo, 3-2-1 Kouto, Kamigori-cho, Ako-gun, Hyogo 678-1297, Japan
E-mail: agou@sci.u-hyogo.ac.jp

^d School of Engineering, The University of Shiga Prefecture, 2500 Hassaka-cho, Hikone, Shiga 522-8533, Japan

Abstract

A dibenzoazaborine dication (Dpa₂DBAB²⁺) was synthesized and characterized as a resonance hybrid of the open-shell singlet (OS) and quinoidal closed-shell states (CS) based on electron spin resonance spectroscopy and density functional theory calculations. Furthermore, the azaborine ring of the dication exhibited remarkable antiaromaticity.

Chemical Communications

Dicationic dibenzo[1,4]azaborine with an open-shell electronic structure†‡

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Dicationic dibenzo[1,4]azaborine with an open-shell electronic structure

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