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

Research paper by Guodong G Xue, Xiaoguang X Hu, Hanjiao H Chen, Lingbing L Ge, Wenxiang W Wang, Jingyuan J Xiong, Fang F Miao, Yonghao Y Zheng

Indexed on: 08 Apr '20Published on: 08 Apr '20Published in: Chemical Communications



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 ΔES-T (-0.98 kcal mol-1), whereas the p-isomer exhibits smaller y0 (0.79) but a much larger ΔES-T (-6.16 kcal mol-1). DFT calculations reveal that this tendency is also suitable for nitrogen and carbon-centered diradicals.