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- W2012183668 abstract "Calculations have been carried out on the reaction between the olefin polymerization catalyst (1,2-Me2Cp)2ZrMe+ (I) and a number of species (D) present in solution leading to the formation of the dormant complexes [(1,2-Me2Cp)2MMe]+[D] prior to the polymerization I + D → I−D + ΔHdp. The calculated enthalpies of dormant product formation (ΔHdp) of the species D complexed with I were as follows: (D, ΔHdp in kcal/mol): (1,2-Me2Cp)2ZrMe2 (P), −25.8; B(C6F5)3 (C), -9.9; C6H5CH3 (S), −10.1; AlMe3 (TMA), −25.5. The values indicate that the species P and TMA could form inhibiting complexes that would have to be dissociated before the polymerization can take place. The effect of increasing the alkyl chain length on the stability of such dormant complexes was also investigated. Also considered was the formation of the sandwiched complex I−TMA−[A] starting from the ion-pair [I][A] and TMA (I−A + TMA → I−TMA−A + ΔHsp) for A = B(C6F5)3CH3- (1), B(C6F5)4- (3). The results (ΔHsp = 4.4 kcal/mol for I−TMA−1 and −23.5 kca..." @default.
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- W2012183668 date "2001-02-01" @default.
- W2012183668 modified "2023-09-25" @default.
- W2012183668 title "A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+" @default.
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- W2012183668 doi "https://doi.org/10.1021/om0008631" @default.
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