Combining High-Level Spectroscopy with Quantum Chemistry in the Analysis of Catalytic Reaction Mechanisms

 

 

Combining High-Level Spectroscopy with Quantum Chemistry in the Analysis of Catalytic Reaction Mechanisms

 

Date: 25^th August, 2026 (Tuesday)

Time: 5:30 pm - 6:30 pm (HKT)

 

Venue: Rayson Huang Theatre, Main Campus, HKU

 

Prof. Dr. Frank Neese

 

Department of Molecular Theory and Spectroscopy

Max-Planck Institut für Kohlenforschung

Conventional wisdom indicates that the electronic structure complexity of inorganic coordination compounds is much higher than that of main group compounds. It is therefore not surprising that electronic structure plays a much bigger role in the analysis of reactivity and structure/property relationships than in many other areas of chemistry. A direct consequence of this situation is that the theoretical tools that are able to handle the electronic complexity of open-shell d- an f-elements are also a fair bit more complex and often cannot quite handled in a “black-box” fashion as it is customary in main group, closed-shell chemistry. The development of efficient, accurate and easy to use quantum chemical tools is therefore a major challenge and a research goal that has kept us busy for the last 30+ years.

 

However, even after all the progress in algorithms, hardware and software, unconditionally trusting the results of quantum chemical calculations remains ill advised. Consequently, a close synergy between theory and experiment is strongly indicated. The talk will describe our recent efforts in this direction and will go on a journey leading from fundamental principles of inorganic reactivity (with the example of high-talent iron oxidation catalysis [1,2]) to the frontiers of research in molecular magnetism while keeping electronic structure as an overarching scheme.

 

[1] Rice, D. B.; Wong, D. N.; Weyhermüller, T.; Neese, F.; DeBeer, S. Science Advances 2024, 10 (26).

[2] Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L. Q.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D.; et al. Science 2023, 380 (6649), 1043-1048.