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首页> 外文期刊>Chemistry: A European journal >A Comprehensive Study of Copper Guanidine Quinoline Complexes: Predicting the Activity of Catalysts in ATRP with DFT
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A Comprehensive Study of Copper Guanidine Quinoline Complexes: Predicting the Activity of Catalysts in ATRP with DFT

机译：铜胍喹啉配合物的全面研究：用DFT预测ATRP中的催化剂活性

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摘要

Copper complexes of the hybrid guanidine ligands 1,3-dimethyl-N-(quinolin-8-yl)-imidazolidin-2-imine (DMEGqu) and 1,1,3,3-tetramethyl-2-(quinolin-8-yl)-guanidine (TMGqu) have been studied comprehensively with regard to their structural and electrochemical properties and their activity in atom transfer radical polymerization (ATRP). A simple analysis of the molecular structures of the complexes gives no indication about their activity in ATRP; however, with the help of DFT and NBO analysis the influence of particular coordinating donors on the electrochemical properties could be fully elucidated. With an adequate DFT methodology and newly applied theoretical isodesmic reactions it was possible to predict the relative position of the redox potentials of copper complexes containing DMEGqu and TMGqu ligands. In addition, predictions could be made as to whether the complexes of DMEGqu or TMGqu are more active in ATRP. Four new Cu-I complexes were tested in standard ATRP reactions and kinetically investigated both in bulk and in solution. It could be proven that complexes featuring DMEGqu possess a lower redox potential and are more active in ATRP, although the tetramethylguanidine moiety represents the stronger donor.
机译：杂化胍配体1,3-二甲基-N-（喹啉-8-基）-咪唑烷基-2-亚胺（DMEGqu）和1,1,3,3-四甲基-2-（喹啉-8-基）的铜配合物对-胍（TMGqu）的结构和电化学性质及其在原子转移自由基聚合（ATRP）中的活性进行了全面研究。对复合物的分子结构进行简单分析并不能说明它们在ATRP中的活性。但是，借助DFT和NBO分析，可以完全阐明特定配位给体对电化学性能的影响。使用适当的DFT方法和新应用的理论等电学反应，可以预测含有DMEGqu和TMGqu配体的铜络合物的氧化还原电位的相对位置。此外，可以预测DMEGqu或TMGqu的复合物在ATRP中是否更有活性。在标准ATRP反应中测试了四种新的Cu-I复合物，并进行了本体和溶液动力学研究。可以证明具有DMEGqu的复合物具有较低的氧化还原电位，并且在ATRP中更具活性，尽管四甲基胍部分代表更强的供体。

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