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首页> 外文期刊>Organometallics >Catalytic Oligomerization of Ethylene to Higher Linear alpha-Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts:Toward the Computational Design of Zirconium- and Hafnium-Based Ethylene Trimerization Catalysts
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Catalytic Oligomerization of Ethylene to Higher Linear alpha-Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts:Toward the Computational Design of Zirconium- and Hafnium-Based Ethylene Trimerization Catalysts

机译：阳离子四族环戊二烯基-芳烃活性催化剂催化乙烯催化低聚反应生成高级线性α-烯烃：基于锆和Design的乙烯三聚化催化剂的计算设计

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摘要

A detailed computational exploration is presented of the catalytic abilities of heavier group 4(M=Zr,Hf)mono(boratabenzene-arene)compounds for linear ethylene oligomerization with the cationic [(eta~6-BC_6H_5H_5)-(bridge)-C_6H_5)M~(II)(C_2H_4)_2]~+ complex as active catalyst species,employing a gradient-corrected DFT method.The influence of the boron substitution on the cyclopentadienyl moiety and the length of the boratabenzene-arene connecting bridge on the energy profile of the oxidative coupling and the competing metallacycle growth and decomposition steps has been elucidated.This allowed us to suggest promising modifications of the parent Cp-based Ti analogue,which has been described by Hessen and co-workers as a catalyst for ethylene trimerization,thereby contributing to the computer-based rational design of improved group 4 oligomerization catalysts.The boratabenzene Zr compound bearing a CMe2-bridge is indicated to be an efficient trimerization catalyst,which should exhibit an activity that exceeds what is reported for the established Ti system.The computational probing reveals for the Hf counterpart a catalytic ability that is different.This system is suggested to possess catalytic potential for production of 1-octene besides the prevalent 1-hexene oligomer product.Electronic modification of the substituent on boron can act to modulate the alpha-olefin product composition toward an enhanced 1-octene portion,although not as the predominant product.
机译：进行了详细的计算探索，研究了重4（M = Zr，Hf）单（硼苯苯-芳烃）基团对阳离子[[eta〜6-BC_6H_5H_5）-（桥）-C_6H_5）进行线性乙烯低聚的催化能力。 M〜（II）（C_2H_4）_2]〜+配合物作为活性催化剂种类，采用梯度校正DFT方法。硼取代对环戊二烯基部分和硼酸苯-芳烃连接桥长度的影响阐明了氧化偶合和竞争性金属环化合物生长和分解步骤的过程。这使我们能够提出对基于母体的Cp基Ti类似物的有希望的修饰，这已被Hessen和他的同事描述为乙烯三聚化的催化剂，从而带有CMe2桥的硼碳苯Zr化合物是一种有效的三聚催化剂，应表现出良好的催化性能。计算探测表明，Hf对应物具有不同的催化能力。该系统除普遍存在的1-己烯低聚物产品外，还具有生产1-辛烯的催化潜力。硼上取代基的电子修饰可起到将α-烯烃产物组成朝着增强的1-辛烯部分的作用，尽管不是主要产物。

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