Gold(i) complexes of 2-(diphenylphosphino)aniline: synthesis and influence of the perhalophenyl ligand on their assembly

Abstract

This work introduces a new family of perhalophenylgold(I) compounds containing the asymmetric P,N-donor ligand (diphenylphosphino)aniline (PNH₂), which acts as a monodentate P-donor ligand in the mononuclear gold(I) derivatives [AuR(PNH₂)] [R = C₆F₅ (1), C₆Cl₂F₃ (2), C₆Cl₅ (3), o-C₆BrF₄ (4)]. While all complexes share the same building blocks, the research focuses on understanding how these seemingly similar molecules pack differently in their crystal structures. We employ density functional theory (DFT) calculations to analyze the intra- and intermolecular interactions responsible for these distinct arrangements. These interactions include weak N–H⋯Au bonds within a molecule, along with hydrogen bonds or π-stacking between aromatic rings of neighboring molecules.