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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dications of bis-triarylamino-[2.2]paracyclophanes: Evaluation of excited state couplings by GMH analysis
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Dications of bis-triarylamino-[2.2]paracyclophanes: Evaluation of excited state couplings by GMH analysis

机译：双三芳基氨基-[2.2]对环环糊精的阳离子：通过GMH分析评估激发态偶联

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摘要

In this paper, we present the absorption properties of a series of bis-triarylamino-[2.2] paracyclophane diradical dications. The localized pi-pi* and the charge-transfer (CT) transitions of these dications are explained and analyzed by an exciton coupling model that also considers the photophysical properties of the "monomeric" triarylamine radical cations. Together with AMI-CISD-calculated transition moments, experimental transition moments and transition energies of the bis-triarylamine dications were used to calculate electronic couplings by a generalized Mulliken-Hush (GMH) approach. These couplings are a measure for interactions of the excited mixed-valence CT states. The modification of the diabatic states reveals similarities of the GMH three-level model and the exciton coupling model. Comparison of the two models shows that the transition moment between the excited mixed-valence states Yab of the dimer equals the dipole moment difference Delta mu((m))(ag) of the ground and the excited bridge state of the corresponding monomer.
机译：在本文中，我们介绍了一系列的双-三芳基氨基-[2.2]对环烷双自由基指示剂的吸收特性。这些指示剂的局部pi-pi *和电荷转移（CT）跃迁通过激子耦合模型进行了解释和分析，该模型还考虑了“单体”三芳基胺自由基阳离子的光物理性质。结合AMI-CISD计算的跃迁矩，双三芳基胺离子的实验跃迁矩和跃迁能量，通过广义Mulliken-Hush（GMH）方法用于计算电子耦合。这些耦合是激发的混合价CT态相互作用的量度。绝热态的修改揭示了GMH三级模型和激子耦合模型的相似性。两种模型的比较表明，二聚体的激发混合价态Yab之间的跃迁矩等于地面的偶极矩差Delta mu（（m））（ag）和相应单体的激发电桥态。

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