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.
Original language | English (US) |
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Pages (from-to) | 57-63 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 291 |
Issue number | 1-2 |
DOIs | |
State | Published - Jul 10 1998 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry