Dicationic Dibenzo[1,4]azaborine with Open-Shell Electronic Structure

IF 4.3 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemical Communications Pub Date : 2025-04-24 DOI:10.1039/d5cc01762a

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

引用次数: 0

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.

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开壳电子结构的偶氮杂苯并[1,4]

基于电子自旋共振谱和密度泛函理论计算，合成了一种二苯并氮杂合碱（Dpa₂DBAB²）+，并将其表征为开壳态单重态（OS）和quinoidal闭壳态（CS）的共振杂化。此外，该化合物的氮杂环具有明显的抗芳性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Communications 化学-化学综合

CiteScore

8.60

自引率

4.10%

发文量

2705

审稿时长

1.4 months

期刊介绍： ChemComm (Chemical Communications) is renowned as the fastest publisher of articles providing information on new avenues of research, drawn from all the world''s major areas of chemical research.