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

Chem Commun (Camb). 2025 May 22;61(43):7847-7850. doi: 10.1039/d5cc01762a.

Authors

Affiliations

¹ Department of Quantum Beam Science, Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Naka-narusawa, Hitachi, Ibaraki 316-8511, Japan.
² 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.
³ Department of Material Science, Graduate School of Science, University of Hyogo, 3-2-1 Kouto, Kamigori-cho, Ako-gun, Hyogo 678-1297, Japan. agou@sci.u-hyogo.ac.jp.
⁴ School of Engineering, The University of Shiga Prefecture, 2500 Hassaka-cho, Hikone, Shiga 522-8533, Japan.

PMID: 40313053
DOI: 10.1039/d5cc01762a

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.