UNIGE document Scientific Article
previous document  unige:2754  next document
add to browser collection
Title

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

Authors
De Angelis, Filippo
Re, N.
Sgamellotti, Antonio
Floriani, Carlo
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.
Identifiers
Full text
Structures
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

177 hits

0 download

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :