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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Dual emission behavior of phenyleneethynylene gold(I) complexes dictated by intersystem crossing: A theoretical perspective
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Dual emission behavior of phenyleneethynylene gold(I) complexes dictated by intersystem crossing: A theoretical perspective

机译：系统间交叉控制的亚苯基乙炔亚金（I）配合物的双重发射行为：理论视角

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摘要

In commonly studied gold(I) complexes with oligo (o-, p-, or m-phenyleneethynylene) (PE) ligands, an intriguing photophysical behavior is dual emission composed of fluorescence from S-1 and phosphorescence from T1 which is dictated by effective intersystem crossing (ISC) process. In order to explore the salient photodynamics of such oligo-PE gold(l) complexes effectively, we have deliberately chosen three model complexes, namely, Ph -C Au(PMe3) (1a9 and Ph -C (1,m)C6H4 C--=-C Au(PMe3) (m = 4, 2a'; m = 3, 3a') in place of the real system. Firstly, electronic structure methods based on DFT and TD-DFT are utilized to perform optimization calculations for the ground- and lowest-lying excited states, respectively. Next, basic photophysical properties including absorption and emission spectra are investigated by TD-DFT under the optimized geometries. Besides, on the basis of the electronic spectra herein, we succeed in searching for surface intersections as the minima on the seam of singlet-triplet surface crossings (SCs) at the CASSCF level of theory. By integration of the results available, the process of delayed fluorescence of triplet-triplet annihilation (TTA) and phosphorescence was displayed in detail with SCs playing the lead in monitoring the ISC. (c) 2014 Elsevier B.V. All rights reserved.
机译：在通常研究的具有低聚（邻-，对-或间亚苯基亚乙炔基）（PE）配体的金（I）配合物中，一种引人入胜的光物理行为是由S-1发出的荧光和T1发出的磷光组成的双重发射，这是由有效的化合物决定的。系统间交叉（ISC）流程。为了有效地探索此类寡聚PE gold（l）配合物的显着光动力学，我们特意选择了三种模型配合物，即Ph -C Au（PMe3）（1a9和Ph -C（1，m）C6H4 C- -=-C Au（PMe3）（m = 4，2a'; m = 3，3a'）代替实际系统。首先，利用基于DFT和TD-DFT的电子结构方法来进行优化计算。然后，通过TD-DFT在优化的几何结构下研究了包括吸收和发射光谱在内的基本光物理性质，此外，在此基于电子光谱的基础上，我们成功地寻找了表面相交作为CASSCF理论水平的单重态-三重态表面交叉（SCs）接缝处的最小值。通过结合现有结果，SCs详细显示了三重态-三重态surface灭（TTA）和磷光的延迟荧光过程在监控ISC中发挥领导作用（c）2014年E lsevier B.V.保留所有权利。

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