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

F. De Angelis, N. Re, A. Sgamellotti, A. Selloni, J. Weber, C. Floriani

Research output: Contribution to journalArticle

11 Scopus citations

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 languageEnglish (US)
Pages (from-to)57-63
Number of pages7
JournalChemical Physics Letters
Volume291
Issue number1-2
DOIs
StatePublished - Jul 10 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'A dynamical density functional study of CO migration in the Reppe carbonylation'. Together they form a unique fingerprint.

  • Cite this