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- W1977013568 abstract "Experimental and density functional theory show that the reaction of acetonitrile with a zerovalent nickel bis(dialkylphosphino)ethane fragment (alkyl = methyl, isopropyl) proceeds via initial exothermic formation of an η2-nitrile complex. Three well-defined transition states have been found on the potential energy surface between the η2-nitrile complex and the activation products. The lowest energy transition state is an η3-acetonitrile complex, which connects the η2-nitrile to a higher energy η3-acetonitrile intermediate with an agostic C−H bond, while the other two lead to cleavage of either the C−H or the C−CN bonds. Gas-phase calculations show C−CN bond activation to be endothermic, which contradicts the observation of thermal C−CN activation in THF. Therefore, the effect of solvent was taken into consideration by using the polarizable continuum model (PCM), whereupon the activation of the C−CN bond was found to be exothermic. Furthermore the C−CN bond activation was found to be favored exclusively over C−H bond activation due to the strong thermodynamic driving force and slightly lower kinetic barrier." @default.
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- W1977013568 date "2007-05-24" @default.
- W1977013568 modified "2023-10-11" @default.
- W1977013568 title "Experimental and Theoretical Examination of C−CN and C−H Bond Activations of Acetonitrile Using Zerovalent Nickel" @default.
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- W1977013568 doi "https://doi.org/10.1021/ja0707153" @default.
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