New intermolecular interaction discovered. Researchers show that London Dispersion causes the formation of agostic structures and activates C-H bonds. Dr. Quing Lu, Professor Dr. Frank Neese and Dr. Giovanni Bistoni publish results as "Very important paper"

March 12, 2018

The investigation of intermolecular interactions is at the centre of the research of Giovanni Bistoni's group from the Department of Molecular Theory and Spectroscopy. The team uses state-of-the-art quantum mechanical methods to calculate precise energies and electron densities with the aim of understanding intermolecular interactions more precisely. The group has now discovered that the generally accepted mechanism for "agostic interactions" is not correct when using organometallic catalysts, but instead of the assumed electrostatic forces, short-range London dispersion between the agostic C-H bond and the metal center play a decisive role.

They demonstrated that London dispersion affects the structural stability of agostic complexes. The findings from the quantitative study shed new light on previously collected research data and make them plausible. "London Dispersion drives Formation of Agostic Structures" is the title of the paper by Dr. Quing Liu, Prof. Dr. Frank Neese and Dr. Giovanni Bistoni from the MPI für Kohlenforschung now published as a "very important paper" in the current issue of the international edition of Angewandte Chemie.

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