Nonconventional C?HCu Interaction Between Copper Cun Clusters (n?=?3?20) and Aromatic Compounds

The present study examines bonding patterns between copper Cun clusters (n?=?3?20) and aromatic compounds (benzene, phenol, and benzaldehyde) using a density-functional theory (DFT) approach. Hirshfeld population, natural bond orbital (NBO), molecular orbitals, and quantum theory of atoms in molecules (QTAIM) analyses suggested the formation of two types of interactions Cu?arene and C?HCu, in the complexation of copper clusters by an aromatic compound.