Quantitative structure–property relationships in group 4 metallocene olefin polymerization catalysts were constructed for a dataset of 8 zirconocenes in a combined experimental and quantum chemical study. A total of 45 descriptors measuring the steric and electronic influence of the rac-SiMe₂[Ind]₂ based ligand framework were correlated with the observed polymerization activities, together with the molecular weights, melting temperatures, stereoerrors and regioerrors of the produced isotactic polypropene. Direct correlations between the calculated descriptors and observed catalytic properties turned out to be relatively weak due to the combined steric and electronic effects of multiple descriptors. Multiple regression models based on ordinary least squares linear regression and principal component regression techniques typically led to significant improvements, particularly for the molecular weights, melting temperatures and regioerrors, providing R² of up to 0.92. The results provide a solid starting point for an extension of the methodology for a greater variety of catalyst structures, and thereby for the development of new high-performance catalysts for this industrially important process.

中文翻译：

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锆茂茂以rac- SiMe ₂ [Ind] _2为基础的配体骨架在丙烯聚合中的定量结构-性质关系

在第4组茂金属烯烃聚合催化剂中，通过组合的实验和量子化学研究，构建了8个锆茂的数据集的定量结构与性质之间的关系。总共45所描述测量的空间和电子影响外消旋-森达₂ [工业] ₂基的配体骨架与所观察到的聚合活性，所产生的等规聚丙烯的分子量，熔融温度，立体误差和区域误差有关。由于多个描述符的空间和电子效应相结合，计算出的描述符与观察到的催化性能之间的直接相关性相对较弱。基于普通最小二乘线性回归和主成分回归技术的多元回归模型通常可带来显着改善，尤其是在分子量，熔融温度和区域误差方面，提供R ²最高为0.92。该结果为扩展用于更多种催化剂结构的方法学，从而为该工业上重要的方法开发新的高性能催化剂提供了坚实的起点。