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首页> 外文期刊>Chemistry: A European journal >Screening the thermodynamics of trimethylaluminum-hydrolysis products and their co-catalytic performance in olefin-polymerization catalysis
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Screening the thermodynamics of trimethylaluminum-hydrolysis products and their co-catalytic performance in olefin-polymerization catalysis

机译：三甲基铝水解产物的热力学及其在烯烃聚合催化中的共催化性能的筛选

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摘要

Herein, we introduce an approach for the computational screening of stoichiometric reactions between trimethylaluminum (TMA) and water. The thermodynamic products of these reactions are methylaluminoxanes (MAOs) with different compositions, which have the general formula (AlOMe) _n(AlMe_3)_m, in which n describes the degree of oligomerization and m is the number of associated TMA molecules. These reaction products were thoroughly explored up to n=4, thus demonstrating the thermodynamically preferable association of up to four AlMe_3 molecules, that is, TMA molecules in their monomeric form. The relative Lewis acidities of the Al sites in these MAOs were systematically explored and we found that the associated TMA molecules were a key ingredient for co-catalytic activity in olefin-polymerization catalysis. This conclusion was supported by computational studies on catalyst activation, which revealed an exergonic insertion of ethene into the metallocene/MAO complex.
机译：在这里，我们介绍了一种计算筛选三甲基铝（TMA）与水之间的化学计量反应的方法。这些反应的热力学产物是具有不同组成的甲基铝氧烷（MAO），其通式为（AlOMe）_n（AlMe_3）_m，其中n描述了低聚度，m是缔合的TMA分子数。对这些反应产物进行了彻底探索，直至n = 4，从而证明了最多四个AlMe_3分子（即单体形式的TMA分子）的热力学上优选的缔合。系统地探索了这些MAO中Al位的相对Lewis酸度，我们发现相关的TMA分子是烯烃聚合催化中共催化活性的关键成分。该结论得到了催化剂活化的计算研究的支持，该研究表明乙烯向茂金属/ MAO络合物中进行了能级插入。

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