IN²UB INTERNATIONAL RESEARCH SEMINARS
What modern crystallography can do for you: from bonding analysis to the evaluation of oxidation states
By, Dr. Michael Bodensteiner, Universität Regensburg (Germany)
Date and Venue: March 21st, 2025 at 12.00h – Aula 302 (Faculty of Chemistry)
(Chaired by Prof. Guillem Aromí, IN²UB and Faculty of Chemistry)
Abstract:
In practically all areas of chemistry, crystal structure determination still dominates using methods that are more than half a century old. However, there are now many ways to get more out of diffraction data for the benefit of chemists. Great progress has been made, especially with the integration of individual quantum chemical calculations into the structural model.[1] Today, for example, hydrogen positions can be obtained with a laboratory X-ray diffractometer with an accuracy that until recently required neutron diffraction experiments.[2] It is also possible to investigate the concepts of bonding theory experimentally, for example to draw conclusions about a dominant mesomeric structure.[3] Finally, X-ray diffraction data can even be used to obtain chemical information that is normally obtained by spectroscopy.[4] Considering that X-ray absorption spectroscopy is usually used to determine formal oxidation states, this opens up new possibilities for the chemists, at their in-house diffractometers. The presentation will give examples of all these methods and also show how you can use them yourself.
[1] Chem. Sci. 2021,12, 1675; [2] Acta Cryst. 2021, B77, 785; [3] Chem. Eur. J. 2024, 30, e202303762; [4] IUCrJ, 2022, 9, 604.