Related Experiment Video
Updated: Aug 7, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Chemical bonds without "chemical bonding"? A combined experimental and theoretical charge density study on an iron
Louis J Farrugia1, Cameron Evans, Marcus Tegel
1WestCHEM, Department of Chemistry, University of Glasgow, Scotland. louis@chem.gla.ac.uk
Abstract:
High-resolution X-ray diffraction data, in conjunction with DFT(B3LYP) quantum calculations, have been used in a QTAIM analysis of the charge density in the trimethylenemethane (TMM) complex Fe(eta(4)-C[CH(2)](3))(CO)(3). The agreement between the theoretical and experimental topological properties is excellent. Only one bond path is observed between the TMM ligand and the Fe atom, from the central C(alpha) atom. However, much evidence, including from the delocalization indices and the source function, suggests that there is a strong chemical interaction between the Fe and C(beta) atoms, despite the formal lack of chemical bonding according to QTAIM.
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