caa a22 4500 605487863 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00214-015-1726-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1726-3 Dissecting the bond-formation process of d 10-metal-ethene complexes with multireference approaches [Elektronische Daten] [Yilin Zhao, Katharina Boguslawski, Paweł Tecmer, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul Ayers] 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. The Author(s), 2015 d 10-Transition metals nationallicence DMRG nationallicence CASSCF nationallicence Orbital entanglement nationallicence Energy decomposition analysis nationallicence Back-bonding nationallicence π -Donation nationallicence Zhao Yilin Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut Boguslawski Katharina Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut Tecmer Paweł Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut Duperrouzel Corinne Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut Barcza Gergely Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary aut Legeza Örs Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary aut Ayers Paul Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-10 1432-881X 134:10<1 2015 134 214 https://doi.org/10.1007/s00214-015-1726-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1726-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhao Yilin Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut NATIONALLICENCE 700 1- Boguslawski Katharina Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut NATIONALLICENCE 700 1- Tecmer Paweł Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut NATIONALLICENCE 700 1- Duperrouzel Corinne Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut NATIONALLICENCE 700 1- Barcza Gergely Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary aut NATIONALLICENCE 700 1- Legeza Örs Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary aut NATIONALLICENCE 700 1- Ayers Paul Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-10 1432-881X 134:10<1 2015 134 214