Singlet–Triplet Inversion in Triangular Boron Carbon Nitrides,Journal of Chemical Theory and Computation

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Singlet–Triplet Inversion in Triangular Boron Carbon Nitrides
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.jctc.4c00706
Matteo Bedogni ₁ , Francesco Di Maiolo ₁

Affiliation

The discovery of singlet–triplet (ST) inversion in some π-conjugated triangle-shaped boron carbon nitrides is a remarkable breakthrough that defies Hund’s first rule. Deeply rooted in strong electron–electron interactions, ST inversion has garnered significant interest due to its potential to revolutionize triplet harvesting in organic LEDs. Using the well-established Pariser–Parr–Pople model for correlated electrons in π-conjugated systems, we employ a combination of CISDT and restricted active space configuration interaction calculations to investigate the photophysics of several triangular boron carbon nitrides. Our findings reveal that ST inversion in these systems is primarily driven by a network of alternating electron-donor and electron-acceptor groups in the molecular rim, rather than by the triangular molecular structure itself.

中文翻译：

三角形硼碳氮化物中的单重态-三重态反转化

在一些π共轭三角形硼碳氮化物中发现单重态-三重态（ST）反转是一项了不起的突破，它违背了 Hund 的第一定律。ST 反转深深植根于强电子-电子相互作用，由于其有可能彻底改变有机 LED 中的三重态收集，因此引起了人们的极大兴趣。使用成熟的 Pariser-Parr-Pople 模型来计算π共轭系统中的相关电子，我们结合使用 CISDT 和受限有源空间构型相互作用计算来研究几种三角形硼碳氮化物的光物理学。我们的研究结果表明，这些系统中的 ST 反转主要由分子边缘中交替的电子-供体和电子-受体基团网络驱动，而不是由三角形分子结构本身驱动。

更新日期：2024-09-12

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