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首页> 外文期刊>RSC Advances >Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization
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Modeling study on the catalytic activities of 2-imino-1,10-phenanthrolinylmetal (Fe, Co, and Ni) precatalysts in ethylene oligomerization

机译：乙烯寡聚化2-亚氨基-1,10-菲醇（Fe，Co，Ni）催化剂催化活性的建模研究

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摘要

In experiments, transition metal complex systems ligated with the same ligand showed significantly different catalytic activities towards ethylene oligo/polymerization. In this study, the variations of catalytic activities were investigated for series of 2-imino-1,10-phenanthrolinylmetal (Fe, Co and Ni) complexes. Their catalytic activities were evaluated by the multiple linear regression analysis (MLRA). The calculated activities are well consistent with the experimental data, reflecting by the correlation coefficient values ( R ~(2) ) for most of systems over 0.98. With regard to the influence of the analogue structure on the change of catalytic activities, the MLRA model was modified through using the variation of catalytic activities as response variable and the change of parameters as independent variable. The calculated variation of reaction activities present very good correlation with experimental results with R ~(2) value closing to 1.0, whereas, the correlation results are relatively low for analogues with different metal atoms. Additionally, the contributions from electronic and steric effects were analyzed to explain the reason for variations of the activities.
机译：在实验中，用相同配体连接的过渡金属复合体系与乙烯寡聚/聚合的显着不同的催化活性。在该研究中，研究了催化活性的变化，用于一系列2-氨基-1,10-菲啉基（Fe，Co和Ni）配合物。它们的催化活性通过多元线性回归分析（MLRA）评估。计算的活动与实验数据良好，通过相关系数值（R〜（2））超过0.98的大多数系统反映。关于模拟结构对催化活性变化的影响，通过使用催化活性的变异作为响应变量和作为独立变量的参数的变化来修饰MLRA模型。计算出反应活性的变化与R〜（2）值闭合到1.0的实验结果具有非常好的相关性，而相关结果对于具有不同金属原子的类似物相对较低。此外，分析了电子和空间效应的贡献，以解释活动变化的原因。

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