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Updated: Jan 8, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

Published on: April 19, 2019

ビス(2,4,6-トリクロロフェニル)メチル由来ジラジカルにおけるヘテロ原子効果と磁気交換相互作用

Li Shen¹, Rui Dong¹, Jia-Nan Lang¹

¹College of Chemical Engineering and Environmental Chemistry, Weifang University, Weifang 261061, China. shenliren93@wfu.edu.cn.

Physical chemistry chemical physics : PCCP

|December 17, 2025

Abstract:

Stable luminescent diradicals have recently garnered significant research interest due to their promising application prospects. The intramolecular magnetic interactions in a series of bis(2,4,6-trichlorophenyl)methyl(BTM)-based diradicals coupled by a range of heteroatom-doped anthracene couplers have been studied via quantum chemistry calculations to highlight their spin-dependent luminescence properties. The doubly doped heteroatoms lead to spin crossover due to the heteroatom blocking effect, which was rationalized based on spin density distributions and spin alternation rules. This reduces spin delocalization from spin centres to the doped heteroatoms, conferring weaker magnetic exchange coupling and smaller ΔE_S-T values. Some potential candidates are proposed for magnetoluminescence and thermally activated emission. This work helps understand the effect of heteroatoms on regulating magnetic exchange coupling in BTM (TTM)-based diradicals, and it provides a reference for efficient luminescent diradicals.

キーワード:

ジラジカル磁気交換相互作用ヘテロ原子量子化学発光材料

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Exploring the Radical Nature of a Carbon Surface by Electron Paramagnetic Resonance and a Calibrated Gas Flow

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