Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals.

ABSTRACT: The importance of relativity and dispersion in metallophilicity has been discussed in numerous studies. The existence of hybridization in the bonding between closed shell d10-d10 metal atoms has also been speculated, but the presence of attractive MO interaction in the metal-metal bond is still a matter of an ongoing debate. In this comparative study, a quantitative molecular orbital analysis and energy decomposition is carried out on the metallophilic interaction in atomic dimers (M+···M+) and molecular perpendicular [H3P-M-X]2 (where M = Cu, Ag, and Au; X = F, Cl, Br, and I). Our computational studies prove that besides the commonly accepted dispersive interactions, orbital interactions and Pauli repulsion also play a crucial role in the strength and length of the metal-metal bond. Altho

SUBMITTER: Brands MB 

PROVIDER: S-EPMC5842375 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature