A quantum informational approach for dissecting chemical reactions Academic Article uri icon

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  • We present a conceptionally different approach to dissect bond-formation processes in metal-driven catalysis using concepts from quantum information theory. Our method uses the entanglement and correlation among molecular orbitals to analyze changes in electronic structure that accompany chemical processes. As a proof-of-principle example, the evolution of nickel-ethene bond-formation is dissected which allows us to monitor the interplay of back-bonding and $\pi$-donation along the reaction coordinate. Furthermore, the reaction pathway of nickel-ethene complexation is analyzed using quantum chemistry methods revealing the presence of a transition state. Our study supports the crucial role of metal-to-ligand back-donation in the bond-forming process of nickel-ethene.


  • Duperrouzel, Corinne
  • Tecmer, Paweł
  • Boguslawski, Katharina
  • Barcza, Gergely
  • Legeza, Örs
  • Ayers, Paul

publication date

  • February 2015