The nature of metallophilic interactions in closed-shell d⁸-d⁸ metal complexes.

ABSTRACT: We have quantum chemically analyzed the closed-shell d⁸-d⁸ metallophilic interaction in dimers of square planar [M(CO)₂X₂] complexes (M = Ni, Pd, Pt; X = Cl, Br, I) using dispersion-corrected density functional theory at ZORA-BLYP-D3(BJ)/TZ2P level of theory. Our purpose is to reveal the nature of the [X₂(CO)₂M]⋯[M(CO)₂X₂] bonding mechanism by analyzing trends upon variations in M and X. Our analyses reveal that the formation of the [M(CO)₂X₂]₂ dimers is favored by an increasingly stabilizing electrostatic interaction when the M increases in size and by more stabilizing dispersion interactions promoted by the larger X. In addition, there is an overlooked covalent compone

SUBMITTER: de Azevedo Santos L 

PROVIDER: S-EPMC11305097 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature