The solution-phase structure and electronic relaxation dynamics of zinc bis-8-hydroxyquinoline [Zn(8HQ)₂] in dimethyl sulfoxide (DMSO) were examined using a broad array of spectroscopic techniques, complimented by ab initio calculations of molecular structure. The ground-state structure was determined using extended X-ray absorption fine structure (EXAFS) data collected on the Zn K-edge and diffusion ordered spectroscopy (DOSY) NMR. The complex was found to be monomeric and octahedral, with two bidentate 8-hydroxyquinolate ligands and two DMSO molecules coordinated to the zinc through oxygen atoms. Electronic relaxation dynamics were examined with ultrafast transient absorption spectroscopy and complementary density functional calculations. Electronic relaxation was observed to proceed through both singlet and triplet pathways. This solution-phase data provides a deeper physical understanding of the behavior of this molecule, which has a variety of uses such as sensing, OLEDs, and biological applications.

中文翻译：

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阐明DMSO中8-羟基喹啉锌的固溶相结构和行为

双8-羟基喹啉锌[Zn（8HQ）₂的固溶相结构和电子弛豫动力学使用各种光谱技术检查了二甲基亚砜（DMSO）中的]，并从头算了分子结构。基态结构是使用在Zn K边缘上收集的扩展X射线吸收精细结构（EXAFS）数据和扩散有序光谱（DOSY）NMR确定的。发现该络合物是单体和八面体的，具有两个二齿8-羟基喹啉配体和两个通过氧原子与锌配位的DMSO分子。电子弛豫动力学用超快速瞬态吸收光谱法和互补密度泛函计算进行了检验。观察到电子弛豫通过单重态和三重态途径进行。该溶液相数据提供了对该分子行为的更深入的物理了解，