Dissecting the bond-formation process of d 10-metal–ethene complexes with multireference approaches

Yilin Zhao, Katharina Boguslawski, Paweł Tecmer, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul W. Ayers

Research output: Contribution to journalArticle

6 Citations (Scopus)


The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self-consistent field method, coupled cluster theory, and density functional theory. Specifically, we focus on the interaction between the metal atom and bis-ethene ligands in perpendicular and parallel orientations. The bonding situation in these structural isomers is further scrutinized using energy decomposition analysis and quantum information theory. Our study highlights the fact that when two ethene ligands are oriented perpendicular to each other, the complex is stabilized by the metal-to-ligand double-back-bonding mechanism. Moreover, we demonstrate that nickel–ethene complexes feature a stronger and more covalent interaction between the ligands and the metal center than palladium–ethene compounds with similar coordination spheres.

Original languageEnglish
Article number120
JournalTheoretical Chemistry Accounts
Issue number10
Publication statusPublished - Oct 29 2015



  • Back-bonding
  • DMRG
  • Energy decomposition analysis
  • Orbital entanglement
  • d-Transition metals
  • π-Donation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this