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Catalysts and process of coordination polymerization of ethylene-experiment and theory

机译：乙烯配位聚合的催化剂和方法的实验与理论

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Experimental and theoretical studies of coordination polymerization of ethylene have been performed in the presence of precursors - the complexes of Ti,Zr,Hf,V halides with organic Lewis bases,magnesium support [MgCl_2(THF)_2] and organoaluminium compounds.It was found the correlation between a nature of halide in precursor and vanadium catalyst activity (Table 1,Figs.1-3).The energetic profiles of insertion (Table 2) and termination [beta-elimination (Fig.4) or hydrogen transfer (Table 3)] reactions have been computed.Calculated values of insertion barriers as well as of ethylene and active center bond energy correspond well with polymerizations results.Agostic interactions found in the active center,assist in stabilisation of transition metal carbon bond.In the titanium-magnesium catalysts,containing oxygen-donor ligands [tetrahydrofurfurol-Formula (I),its anion-Formula (II) or ethylene glycol dimethyl ether-Formula (III)],the possibility of transformation of O,O'-bidentate ligands into dangling monodentate ones was shown.This may play a crucial role in the catalyst activity.The structures of active centers in catalysts investigated have been proposed (Fig.7) and has been demonstrated by theoretical way.
机译：在前体的存在下进行了乙烯配位聚合的实验和理论研究-前驱体是Ti，Zr，Hf，V卤化物与有机路易斯碱，镁载体[MgCl_2（THF）_2]和有机铝化合物的配合物。前体中卤化物的性质与钒催化剂活性之间的相关性（表1，图1-3）。插入（表2）和终止[β-消除（图4）或氢转移（表3）的能量分布）]反应的计算。插入势垒以及乙烯和活性中心键能的计算值与聚合结果吻合得很好。在活性中心发现的声相互作用有助于过渡金属碳键的稳定化。含氧供体配体的催化剂[四氢糠醛-式（I），其阴离子-式（II）或乙二醇二甲醚-式（III）），O，O'-二齿配体i转化的可能性图中显示了n个悬空的单齿结构。这可能对催化剂的活性起着至关重要的作用。已提出了所研究的催化剂中活性中心的结构（图7），并已通过理论方法进行了证明。

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