Issue 38, 2020

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

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
15 Mar 2020
Accepted
26 Mar 2020
First published
07 Apr 2020

Chem. Commun., 2020,56, 5143-5146

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

G. Xue, X. Hu, H. Chen, L. Ge, W. Wang, J. Xiong, F. Miao and Y. Zheng, Chem. Commun., 2020, 56, 5143 DOI: 10.1039/D0CC01948H

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