Enabling Everyday Chemical Applications of Quantum Crystallography - Spin-State Determination and Fast Results

Florian Kleemiss
Institute of Inorganic Chemistry , RWTH Aachen, Landoltweg 1a, 52074 Aachen, Germany
florian.kleemiss@ac.rwth-aachen.de

Abstract: Developments in Advanced Structural Refinement based on non-spherical electron densities allow the determination of highly accurate and precise atomic positions across the entire periodic table from X-ray and electron diffraction data. Recent investigations into the refinement of X-ray data from molecular Iron(II) species have enabled the unambiguous determination of the spin state in both high- and low-spin systems. But what if the temperature is varied for such systems? We present a temperature series of iron(II) compounds and their refinements. Additionally, we developed scalable, widely applicable methods for faster results without compromising accuracy or flexibility. The implementation of Effective Core Potentials and tight-binding methods yields results in orders of magnitude shorter calculation time without sacrificing the accuracy of quantum-crystallographic methods