High-level quantum chemical calculations, presented in this Letter, show that the unusual luminescence properties of the high-performance thermally activated delayed fluorescence emitter CMA1, observed recently by Di et al. [Science2017, 356, 159–163], can be explained without resorting to the rotationally assisted spin-state inversion mechanism proposed by these authors. Multiconfiguration and relativistic effects lead to fast and efficient thermal equilibration of the excited singlet and triplet populations of this linear gold complex even for coplanar orientations of the ligands. The calculations predict S₁ ⇝ T₁ intersystem crossing outcompetes the submicrosecond fluorescence by 2 orders of magnitude, thus quenching prompt fluorescence. The significant time- and environment-dependent shifts of the CMA1 luminescence, observed in experiment, are attributed to effects of (hindered) solvent reorganization.

中文翻译：

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碳-金属-酰胺中的旋转辅助自旋态反转是伪像

这封信中介绍的高级量子化学计算表明，Di等人最近观察到了高性能热活化延迟荧光发射器CMA1的异常发光特性。[科学2017，356，159-163]，能够在不求助于由这些作者提出的旋转辅助自旋状态翻转机构进行说明。甚至对于配体的共面取向，多重构型和相对论效应也导致了该线性金络合物的激发单线态和三线态群体的快速有效的热平衡。计算预测小号₁ ⇝Ť ₁系统间交叉比亚微秒荧光高2个数量级，从而猝灭了瞬发荧光。在实验中观察到的CMA1发光的时间和环境相关的显着变化归因于（受阻）溶剂重组的影响。