Other version: http://www.sciencedirect.com/science/article/pii/S0009261498005491
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Scientific Article
unige:2754 
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A dynamical density functional study of CO migration in the Reppe carbonylation |
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| Published in | Chemical Physics Letters. 1998, vol. 291, no. 1-2, p. 57-63 | |
| Abstract | The migrative insertion of CO into the Ni–CH=CH2 bond has been investigated by both static and dynamic density functional methods. The stationary points of the potential surface for the migrative insertion of CO into the Ni–CH=CH2 bond have been characterized using Cl(CO)2Ni–CH=CH2 as a model compound. Such a reaction has been found exothermic by 16 kJ mol−1, with an energy barrier of 9 kJ mol−1. Dynamic simulations have also been performed on Cl(CO)2Ni–CH=CH2 and show that the migrative insertion begins from the cis isomer and occurs via a simultaneous detachment of the vinyl group from the metal and formation of the vinyl–carbonyl bond. | |
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| Research group | Groupe Weber | |
| Citation (ISO format) | DE ANGELIS, Filippo et al. A dynamical density functional study of CO migration in the Reppe carbonylation. In: Chemical Physics Letters, 1998, vol. 291, n° 1-2, p. 57-63. https://archive-ouverte.unige.ch/unige:2754 |
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