ICDM10

Quantum Crystallographic Bonding Analysis

I will give a short introduction into techniques for chemical-bonding analysis from single-crystal diffraction data (multipole modeling, X-ray wavefunction refinement) and into quantum-chemical methods for deriving bonding descriptors

Mapping the favourable character of intermolecular contacts

Structure-based methods including docking and scoring of ligands aim to select the best potential hits for in vitro assays by ranking them according to predicted binding affinities. Virtual screening is based on docking programs providing several poses of the ligand within a binding site and a score attributed to each pose.

Quantum Crystallography in Materials Science

Selected quantum crystallographic tools will be examined for their ability to elucidate structure–property correlations in a range of functional materials. Building on recent literature and case studies from ongoing research, particular focus will be placed on how charge density analyses have shed light on magnetic, optical, electronic and other properties.

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.

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.

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.