ICDM10

Electron Density Studies on Cobalt Single-Molecule Magnets

In 2021 Stalke et al. analysed several tetrahedral distorted Co2+ complexes and predicted that a bite angle between 76-78° maximises the magnetic anisotropy, as it minimises the energy gap between the dxy and dx2-y2 orbital. The closer the orbitals are in energy, the larger is the magnetic anisotropy

Electron-density analysis of halide · · · halide through-space magnetic exchange

We present a combined experimental and density functional theory study that characterizes the charge and spin density in NiX₂(3,5-lutidine)4 (X = Cl, Br and I). In this material, magnetic exchange interactions occur via Ni²⁺–halide … halide–Ni²⁺ pathways, forming one-dimensional chains.

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.

Chemical Bonding - Everything a Chemist Wants to Know!?

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

Dynamic quantum crystallography – is it possible to obtain accurate thermodynamic properties from X-ray data?

Anisotropic displacement parameters usually do not attract attention and are treated as a dustbin for all experimental errors (there are only few remarkable exceptions). However, when data quality is good enough and we enrich the analysis of thermal motion in crystals with information from periodic DFT calculations