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- W2032108600 abstract "The second level of a computational screening of late-transition-metal catalysts and nitrogen-containing polar monomers toward an incorporation of amines and nitriles in the polymer chain of polyolefins is reported. The structures and energies of the transition states for the insertion of the CC bond of ethylene, propylene, acrylonitrile, and vinylamine into the metal−carbon bond of generic models for Ni(II) and Pd(II) complexes with diimine (Brookhart) and salicylaldiminato (Grubbs) ligands have been calculated using density functional theory. The calculations reveal the general trend that the activation energies for the ethylene, propylene, and acrylonitrile insertion in the Brookhart systems are similar, whereas the activation energies for the vinylamine insertion are much higher. The nickel systems show lower insertion barriers than do their palladium counterparts. For the chain propagation with the Grubbs catalysts, a Curtin−Hammett-type energy profile involving cis−trans isomerization and subsequent C−C insertion is predicted. The regioselectivity of the propylene, acrylonitrile, and vinylamine insertion is rationalized by the analysis of the frontier orbitals of the free monomers." @default.
- W2032108600 created "2016-06-24" @default.
- W2032108600 creator A5035856710 @default.
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- W2032108600 date "2002-09-20" @default.
- W2032108600 modified "2023-10-09" @default.
- W2032108600 title "Challenge of the Copolymerization of Olefins with N-Containing Polar Monomers. Systematic Screening of Nickel(II) and Palladium(II) Catalysts with Brookhart and Grubbs Ligands. 2. Chain-Propagation Barriers, Intrinsic Regioselectivity, and Curtin-Hammett Reactivity" @default.
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- W2032108600 doi "https://doi.org/10.1021/om0202975" @default.
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