Comparing Homodimer and Homotrimer Noncovalent Complexes Involving Coinage Metals: A Theoretical Perspective

In this study, the geometry and physical nature of regium···regium contacts have been studied at the RI‐PBE0‐D4/def2‐TZVPD level of theory. In more detail, diatomic M clusters (M = Cu, Ag, and Au) were used in a series of homodimer and homotrimer complexes, where they acted as both electron donor and acceptor counterparts. The results were analyzed using several state of the art quantum chemistry tools, such as the quantum theory of atoms in molecules (QTAIM), the natural nond orbital (NBO), the non‐covalent interaction plot (NCIplot), and the energy decomposition analyses (EDA) methodologies. We believe the results reported herein will be useful for those scientists devoted to the field of physical chemistry, owing to the importance of molecular electronic structure in the formation of weak interactions.