On the halide aggregation into the [Au₄(PPh₃)₄]⁴⁺ cluster core. Insights from structural, optical and interaction energy analysis in [(Ph₃PAu)₄X₂]²⁺ and [(Ph₃PAu)₄X]³⁺ species (X = Cl⁻, Br⁻, I⁻)

Abstract

The aggregation of halide atoms into gold clusters offers an interesting scenario for the development of novel metal-based cavities for anion recognition and sensing applications.