ICDM10

Investigating f-block metal-metal bonding by quantum crystallography

In this work, we want to present our advances of quantum crystallography into actinide-actinide bonding at the hands of two recently found Th3 clusters, one of which is a dianion, the other a mono-anion. Hirshfeld-Atom-Refinement was employed to get an accurate structure of both clusters

On angle-dependent resonant scattering (a.k.a. anomalous dispersion)

While it is generally assumed that [the] angular dependence [of f’ and f’’] can be neglected, our aim is to develop a quantitative theoretical evaluation of this assumption

Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds

The determination of the actual charge distribution around atoms remains a central challenge in modern quantum crystallography.

Experimental electronic structure of coordination compounds

Thanks to the continuous improvement of single-crystal X-ray diffractometers and data processing software, it is expected that experimental electronic structures are approaching reality. However, we still see certain differences between experimental and theoretical results.

Session 7

Investigating f-block metal-metal bonding by quantum crystallography

On angle-dependent resonant scattering (a.k.a. anomalous dispersion)

Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds

Experimental electronic structure of coordination compounds