Understanding the nature of quinoidal and zwitterionic states in carbazole-based diradicals

Guodong Xue; Xiaoguang Hu; Hanjiao Chen; Lingbing Ge; Wenxiang Wang; Jingyuan Xiong; Fang Miao; Yonghao Zheng

doi:10.1039/d0cc01948h

Understanding the nature of quinoidal and zwitterionic states in carbazole-based diradicals

Chem Commun (Camb). 2020 May 11;56(38):5143-5146. doi: 10.1039/d0cc01948h. Epub 2020 Apr 7.

Authors

Guodong Xue¹, Xiaoguang Hu, Hanjiao Chen, Lingbing Ge, Wenxiang Wang, Jingyuan Xiong, Fang Miao, Yonghao Zheng

Affiliation

¹ School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu 610054, P. R. China. [email protected] [email protected].

PMID: 32255106
DOI: 10.1039/d0cc01948h

Abstract

We report two carbazole-based diradicals, out of which the m-isomer shows a large diradical character y₀ (0.89) and a small singlet-triplet energy gap ΔE_S-T (-0.98 kcal mol^-1), whereas the p-isomer exhibits smaller y₀ (0.79) but a much larger ΔE_S-T (-6.16 kcal mol^-1). DFT calculations reveal that this tendency is also suitable for nitrogen and carbon-centered diradicals.