Experimental electron density studies of secondary interactions in solids

实验电子密度研究将集中在三类固体中的次级相互作用：a）基于五个高质量数据集，对配位聚合物[M（μ-X）2（3，5-R2 py）2]∞，（M=Zn，Cd; X=Cl，Br; R=Cl，Br，Me）进行了QTAIM分析。鉴于其具有挑战性的适用性因素，我们将通过与化学相关但结晶学不同的链聚合物进行比较来提高我们结果的意义。类似的元素组成的单金属配合物将被解决。收缩参数的可移植性和细化将是我们工作的一个方面。B）中子衍射将有助于方酸衍生物中非常短的分子间氢键的详细分析;我们在FRM-II收集数据的建议已被批准。中子和X射线衍射数据的结合将为那些只有高分辨率X射线数据的系统提供重要的基准。c）最近，已经获得了螯合配体中硬Ti（+IV）中心和软S供体原子之间具有失配相互作用的络合物的高分辨率数据。相关化合物的晶体现在可用于电荷密度研究，这将使人们更深入地了解原子间的相互作用。工作将扩展到相关的Al，Sc和In化合物以及催化活性的阳离子双酚金属配合物。

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.