Energetics of carboxylate-metal bonds in polymetallic rings

Abstract

Using collision-induced dissociation mass spectrometry and density functional theory, we assess the energetics of polymetallic [Cr₇NiF₈(O₂CR)₁₆]⁻ anions in vacuo, showing how the carboxylate influences the ring stability. We find the best correlation with the enthalpic contribution to the computed proton affinity of the isolated carboxylates, demonstrating how the stability of polymetallic rings can be predicted in silico.