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- W1999754430 abstract "Abstract The potential energy surfaces for reactions of ethylene with Cp2Ti+R, Cp2Ti(Cl)R, and Cp2Ti(Cl:AlH2Cl)R (R=H and CH3) were calculated by ab initio molecular orbital methods. These six reaction mechanisms were compared. Of the two possible reaction paths, attack of ethylene at Ti and the Cl and R ligands (path IN) and that from the opposite side of the Cl ligand (path OUT), the former is found to be more favorable, with a very low activation energy for reaction of ethylene with Cp2Ti(Cl)H. For reaction of ethylene with Cp2Ti(Cl)CH3, the insertion transition states on both paths have almost the same energy barrier height above the reactants. For reaction of ethylene with Cp2Ti(Cl:AlH2Cl)R, the bond alternation between Ti–Cl and Cl–Al plays an important role in the mechanisms." @default.
- W1999754430 created "2016-06-24" @default.
- W1999754430 creator A5058894482 @default.
- W1999754430 date "2001-05-01" @default.
- W1999754430 modified "2023-10-09" @default.
- W1999754430 title "Theoretical study on the reaction mechanisms of ethylene with Cp2Ti+R, Cp2Ti(Cl)R, and Cp2Ti(Cl:AlH2Cl)R (R=H and CH3)" @default.
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- W1999754430 doi "https://doi.org/10.1016/s0166-1280(00)00737-5" @default.
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