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Updated: Sep 18, 2025

Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Energetics of carboxylate-metal bonds in polymetallic rings
Niklas Geue1, Tim Renningholtz2, George F S Whitehead2
1Michael Barber Centre for Collaborative Mass Spectrometry, Manchester Institute of Biotechnology, Department of Chemistry, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK. niklas.geue@manchester.ac.uk.
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.
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