Dissecting the bond-formation process of d 10-metal-ethene complexes with multireference approaches
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1726-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1726-3 | ||
| 245 | 0 | 0 | |a Dissecting the bond-formation process of d 10-metal-ethene complexes with multireference approaches |h [Elektronische Daten] |c [Yilin Zhao, Katharina Boguslawski, Paweł Tecmer, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul Ayers] |
| 520 | 3 | |a 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. | |
| 540 | |a The Author(s), 2015 | ||
| 690 | 7 | |a d 10-Transition metals |2 nationallicence | |
| 690 | 7 | |a DMRG |2 nationallicence | |
| 690 | 7 | |a CASSCF |2 nationallicence | |
| 690 | 7 | |a Orbital entanglement |2 nationallicence | |
| 690 | 7 | |a Energy decomposition analysis |2 nationallicence | |
| 690 | 7 | |a Back-bonding |2 nationallicence | |
| 690 | 7 | |a π -Donation |2 nationallicence | |
| 700 | 1 | |a Zhao |D Yilin |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | |
| 700 | 1 | |a Boguslawski |D Katharina |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | |
| 700 | 1 | |a Tecmer |D Paweł |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | |
| 700 | 1 | |a Duperrouzel |D Corinne |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | |
| 700 | 1 | |a Barcza |D Gergely |u Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Legeza |D Örs |u Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Ayers |D Paul |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-10 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1726-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1726-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhao |D Yilin |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Boguslawski |D Katharina |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tecmer |D Paweł |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Duperrouzel |D Corinne |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Barcza |D Gergely |u Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Legeza |D Örs |u Strongly Correlated Systems "Lendület” Research Group, Wigner Research Centre for Physics, 1525, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ayers |D Paul |u Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, L8S 4M1, Hamilton, Canada |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-10 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | ||