极性调节的发光和一个的系统间交叉 (II) 胺二甲酸盐复合物
Markus Putscher1, Christel M Marian1
1Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstr. 1, D-40225 Düsseldorf, Germany.
The journal of physical chemistry. A
|September 20, 2023
概括
这项研究调查了复合物的光物理性质,发现其发光被黑暗的三重状态灭,并且它被暗的三重状态灭.
科学领域:
- 计算化学的计算化学
- 光物理学的光学物理学
- 材料科学 材料科学 材料科学
背景情况:
- 二胺二硫酸复合物正在探索在电光发光器件中的潜在应用.
- 具体复合物Zn ((batho) ((dtsq) 在固态中表现出三重排放,这对于复合物来说是一种罕见的特性.
研究的目的:
- 研究Zn ((batho) ((dtsq) 复合物的光物理性质和失活路径.
- 了解电子状态和环境极性对发光的影响.
主要方法:
- 结合密度函数理论 (DFT) 和多引用配置交互 (MRCI) 方法.
- 包括旋转轨道相互作用来准确地建模激发状态和过渡.
主要成果:
- 联结体对联结体电荷转移 (LLCT) 状态在极性介质中呈现出显著的变化,与联结体中心 (LC) 状态不同.
- 多重三重激发状态 (TLLCT,TLC(batho)',TLC(dtsq)) 影响失活的途径.
- 复合体的发光被一个黑暗的TLC(dtsq)ππ*状态灭,而TLC(dtsq)σπ*状态导致退化.
结论:
- 虽然Zn{diimine}{dithiolate}复合物是有希望的,但Zn{batho}{dtsq}由于发光灭和降解途径,不适合用于电光发光器件.
- 在温和的极性介质中,LLCT状态占主导地位,但减少的自旋轨道合阻碍了有效的反向系统间交叉.
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