ICDM10

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.

Hirshfeld Atom Refinement for Spin State Investigations on Transition Metal Complexes

The spin states of transition metal complexes have been extensively studied using both theoretical and analytical methods. Here, we demonstrate an alternative method utilising Hirshfeld Atom Refinement…

Similarities and Differences in the Electron Density of Cumulated and Conjugated Systems

QTAIM calculations were conducted to shed light on the nature of bonds in even and odd cumulated systems, with n = 3, 4, 5 and 6, functionalized with alkyls, aryls and N-heterocyclic carbenes (NHCs).

The agreement between DFT and CASSCF of a Cr(I)-Cr(I) study

The metal-metal interaction fascinated scientist for many years. In this study, the Cr(I)-Cr(I) bond of complex S was studied by both single- and multi-determinant approaches.

Valence Electron Topology of compressed. Sodium -- a case study

One distinctive feature of compressed alkali and alkaline earth elementsis the presence of non-nuclear maxima (NNMs)—regions of localized electron density in the interstitial spaces of the structure, often associated with electride behaviour.

Development of a Reference Database for Chemical Bonding Analysis

The different concepts of chemical bonding are not only relevant for molecular chemistry, but also for us materials chemists dealing with extended solids.