论文部分内容阅读
采用分子力学-电荷平衡(MM-QEq)方法计算了一系列立体效应相近的非茂前过渡金属催化剂(FI催化剂)中心金属的净电荷,与其催化活性关联后发现,在不考虑立体效应的影响下,FI催化剂催化乙烯聚合的催化活性随着中心金属净电荷的增加而增加,即增加催化剂配体上吸电子基团的强度和数量会提高催化剂的活性.这一结论对设计新型的更高活性的催化剂有一定的指导意义.
The net charge of a series of non-metallocene transition metal-based catalysts (FI catalysts) whose central metals have the similar stereoscopic effect was calculated by the molecular mechanics-charge balance (MM-QEq) method and correlated with their catalytic activity. , The catalytic activity of the FI catalyst for ethylene polymerization increases with the increase of the net charge of the central metal, ie increasing the strength and amount of electron-withdrawing groups on the catalyst ligand will increase the activity of the catalyst. Active catalyst has some guiding significance.