理解咔唑基双自由基中醌型和两性离子态的本质。
Understanding the nature of quinoidal and zwitterionic states in carbazole-based diradicals.
作者信息
Xue Guodong, Hu Xiaoguang, Chen Hanjiao, Ge Lingbing, Wang Wenxiang, Xiong Jingyuan, Miao Fang, Zheng Yonghao
机构信息
School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu 610054, P. R. China.
出版信息
Chem Commun (Camb). 2020 May 11;56(38):5143-5146. doi: 10.1039/d0cc01948h. Epub 2020 Apr 7.
We report two carbazole-based diradicals, out of which the m-isomer shows a large diradical character y (0.89) and a small singlet-triplet energy gap ΔE (-0.98 kcal mol), whereas the p-isomer exhibits smaller y (0.79) but a much larger ΔE (-6.16 kcal mol). DFT calculations reveal that this tendency is also suitable for nitrogen and carbon-centered diradicals.
我们报道了两种基于咔唑的双自由基，其中间位异构体显示出较大的双自由基特征值γ（0.89）和较小的单重态-三重态能隙ΔE（-0.98千卡/摩尔），而对位异构体的γ值较小（0.79），但ΔE较大（-6.16千卡/摩尔）。密度泛函理论计算表明，这种趋势也适用于以氮和碳为中心的双自由基。
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