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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction
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External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction

机译：通过单晶X射线衍射揭示的通过轨道相互作用的外部重原子效应

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摘要

Enhanced spin orbit coupling through external heavy-atom effect (EHE) has been routinely used to induce room-temperature phosphorescence (RTP) for purely organic molecular materials. Therefore, understanding the nature of EHE, i.e., the specific orbital interactions between the external heavy atom and the luminophore, is of essential importance in molecular design. For organic systems, halogens (e.g., Cl, Br, and I) are the most commonly seen heavy atoms serving to realize the EHE-related RTP. In this report, we conduct an investigation on how heavy-atom perturbers and aromatic luminophores interact on the basis of data obtained from crystallography. We synthesized two classes of molecular systems including N-haloalkyl-substituted carbazoles and quinolinium halides, where the luminescent molecules are considered as "base" or "acid" relative to the heavy-atom perturbers, respectively. We propose that electron donation from a pi molecular orbital (MO) of the carbazole to the sigma* MO of the C-X bond (pi/sigma*) and n electron donation to a pi* MO of the quinolinium moiety (n/pi*) are responsible for the EHE (RTP) in the solid state, respectively.
机译：通过外部重原子效应（EHE）增强的自旋轨道耦合已常规用于诱导纯有机分子材料的室温磷光（RTP）。因此，了解EHE的性质，即外部重原子与发光体之间的特定轨道相互作用在分子设计中至关重要。对于有机系统，卤素（例如Cl，Br和I）是最常见的重原子，用于实现与EHE相关的RTP。在这份报告中，我们根据晶体学获得的数据，对重原子扰动剂和芳香族发光体如何相互作用进行了研究。我们合成了两类分子系统，包括N-卤代烷基取代的咔唑和喹啉卤化物，其中相对于重原子扰动剂，发光分子分别被视为“碱”或“酸”。我们建议从咔唑的pi分子轨道（MO）向CX键的sigma * MO（pi / sigma *）供电，向n喹啉鎓部分的pi * MO（n / pi *）供电。分别负责固态EHE（RTP）。

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