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Synthesis, characterization and computational studies of Zn complex based on the 8-hydroxyquinoline group containing benzimidazole

机译：基于含苯并咪唑的8-羟基喹啉基的Zn复合物的合成，表征和计算研究

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摘要

A novel fluorescent zinc complex with 8-hydroxyquinoline containing benzimidazole ligands has been designed and synthesized. Its emission, IR spectroscopy, thermo-gravimetric analysis as well as electrochemical properties have been studied. The solid-state structures were determined via single crystal X-ray diffraction and powder X-ray diffraction. It was found that the ligands around the Zn atoms are distorted by the constrained coordination environment. Computational studies have also been performed to provide insights into the electronic transitions, excited state origins and electrochemical properties of the complex. Based on the observed luminescence phenomena and the quantum chemical calculated results, it was also investigated that the energy transfer mechanism for the luminescence of the complex, which indicated that the ligand structural distortion could cause the blue shift in the emission profile of the complex.
机译：设计并合成了一种新型荧光锌络合物，其含有苯并咪唑配体的8-羟基喹啉络合物。已经研究了其发射，IR光谱，热重分析以及电化学性质。通过单晶X射线衍射和粉末X射线衍射测定固态结构。发现Zn原子周围的配体被约束的配位环境扭曲。还进行了计算研究，以提供对电子转型，激发态起源和复合物的电化学性质的见解。基于观察到的发光现象和量子化学计算结果，还研究了复合物的发光的能量转移机制，表明配体结构变形可能导致复合物的发射曲线中的蓝色偏移。

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