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