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Effect of Ligand Structure on Ethylene Oligomerization over Salicylaldehyde Imine Nickel Complexes: Experiments and Calculations
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2023-10-02 , DOI: 10.1002/aoc.7276 Liduo Chen 1 , Jinyan Tan 1 , Tianyu Lan 1 , Hongliang Huo 2 , Liyuan Sun 3 , Yan Jiang 2 , Na Zhang 1 , Cuiqin Li 1 , Jun Wang 1
Applied Organometallic Chemistry ( IF 3.7 ) Pub Date : 2023-10-02 , DOI: 10.1002/aoc.7276 Liduo Chen 1 , Jinyan Tan 1 , Tianyu Lan 1 , Hongliang Huo 2 , Liyuan Sun 3 , Yan Jiang 2 , Na Zhang 1 , Cuiqin Li 1 , Jun Wang 1
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Salicylaldehyde imine nickel complexes Ni1-Ni10 containing different electron-donating and electron-withdrawing groups on benzene rings were synthesized, using ethylenediamine, salicylaldehyde derivatives with different substituents and nickel chloride hexahydrate as raw materials. Structure characterization, such as elemental analysis, Fourier transform infrared (FT-IR), nuclear magnetic resonance (NMR), ultraviolet–visible (UV–Vis), and electrospray ionization mass spectrometry (ESI-MS), confirmed that the structure of synthesized complexes was consistent with the theoretical. Salicylaldehyde imine nickel complexes exhibited good catalytic activity in ethylene oligomerization process, and complexes containing electron-donating groups on the benzene ring had higher catalytic activity than complexes containing electron-withdrawing groups on the benzene ring. With the increase of steric hindrance of phenol hydroxyl ortho-substituents, the catalytic activity decreased, as well as the catalytic selectivity toward olefins with higher carbon number. The relationship between structure and catalytic properties was further studied by density functional theory (DFT) calculations, and the possible mechanism of nickel complexes catalyzing ethylene oligomerization was proposed.
中文翻译：
配体结构对水杨醛亚胺镍配合物乙烯齐聚的影响：实验与计算
以乙二胺、不同取代基的水杨醛衍生物和六水氯化镍为原料，合成了苯环上含有不同给电子基团和吸电子基团的水杨醛亚胺镍配合物Ni1- Ni10 。结构表征，如元素分析、傅里叶变换红外（FT-IR）、核磁共振（NMR）、紫外-可见光（UV-Vis）和电喷雾电离质谱（ESI-MS），证实了合成的结构配合物与理论一致。水杨醛亚胺镍配合物在乙烯齐聚过程中表现出良好的催化活性，且苯环上含有给电子基团的配合物比苯环上含有吸电子基团的配合物具有更高的催化活性。随着酚羟基邻位取代基位阻的增加，催化活性降低，对高碳烯烃的催化选择性也降低。通过密度泛函理论（DFT）计算进一步研究了结构与催化性能的关系，提出了镍配合物催化乙烯齐聚的可能机理。
更新日期：2023-10-02
中文翻译：
配体结构对水杨醛亚胺镍配合物乙烯齐聚的影响：实验与计算
以乙二胺、不同取代基的水杨醛衍生物和六水氯化镍为原料，合成了苯环上含有不同给电子基团和吸电子基团的水杨醛亚胺镍配合物Ni1- Ni10 。结构表征，如元素分析、傅里叶变换红外（FT-IR）、核磁共振（NMR）、紫外-可见光（UV-Vis）和电喷雾电离质谱（ESI-MS），证实了合成的结构配合物与理论一致。水杨醛亚胺镍配合物在乙烯齐聚过程中表现出良好的催化活性，且苯环上含有给电子基团的配合物比苯环上含有吸电子基团的配合物具有更高的催化活性。随着酚羟基邻位取代基位阻的增加，催化活性降低，对高碳烯烃的催化选择性也降低。通过密度泛函理论（DFT）计算进一步研究了结构与催化性能的关系，提出了镍配合物催化乙烯齐聚的可能机理。
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