Conveners
Organic and metal-organic crystal structures
- Alexander Pöthig (TUM)
- Ulli Englert (Institute of Inorganic Chemistry, RWTH Aachen University)
Modern instrumentation and processing techniques for single crystal X-ray diffraction enable high-quality 3D structure analysis – including absolute structure determination – often in less than an hour, faster and more comprehensively than many spectroscopic methods can even start to achieve. However, large numbers of small or highly flexible organic molecules remain intractable to even the...
We calculated the Gibb’s energy of all known organic and organometallic crystal structures at ambient conditions with FlexCryst (1). Firstly, the implemented data mining force field was validated for the experimental lattice energies of the reference structures. Secondly, the force field was used for the minimization of 100 structures and the error in density and energy was examined. Finally,...
