Experimental electron density studies of secondary interactions in solids

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Experimental electron density studies will focus on secondary interactions in three classes of solids: a) Based on five high-quality data sets, QTAIM analyses on coordination polymers [M(μ-X)2(3,5-R2py)2]∞, (M=Zn, Cd; X=Cl, Br; R=Cl, Br, Me) have been performed. In view of their challenging suitability factors, we will improve the significance of our results by comparison with both chemically related but crystallographically different chain polymers. Mononuclear complexes of similar elemental composition will be addressed. Transferability and refinement of contraction parameters will be aspects of our work. b) Neutron diffraction will contribute to a detailed analysis of a remarkably short intermolecular hydrogen bond in a squarate derivative; our proposal for data collection at FRM-II has been approved. The combination of neutron and X-ray diffraction data will provide an important benchmark for those systems where only X-ray data at high resolution are available. c) Very recently, high resolution data have been obtained for a complex with mismatched interactions between a hard Ti(+IV) center and soft S donor atoms within a chelating ligand. Crystals of related compounds are now available for charge density studies that will allow deeper insight into the interatomic interactions. The work will be extended towards related Al, Sc and In compounds as well as the catalytically active cationic bisphenolato metal complexes.