ICDM10

Unveiling Distinct Ferroelectric Behaviour of Polar Polymorphic Forms of an Organic Molecular Crystal via Quantum Crystallography

Polymorphism, i.e., the ability of a molecule to possess diverse spatial arrangements in crystalline form, can lead to the exhibition of distinct properties.

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.

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

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.

Quantum Crystallographic Investigation of Two-Electron Multicentre Bonds in Radical Systems

We present a systematic quantum crystallographic investigation of various 2e/mc-bonded radical systems, ranging from discrete dimers to 2D arrays. The simplest systems studied include TCNE radical anion dimers, while more complex systems feature 2D arrays of TCNQ radical anions with partial charges of −1/2.

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

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.

Chemistry