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Scientific article
English

A dynamical density functional study of CO migration in the Reppe carbonylation

Published inChemical physics letters, vol. 291, no. 1-2, p. 57-63
Publication date1998
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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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. doi: 10.1016/S0009-2614(98)00549-1
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ISSN of the journal0009-2614
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