Experimental electron density studies of secondary interactions in solids

固体中二次相互作用的实验电子密度研究

• 批准号: 45809863
• 负责人: Professor Dr. Ullrich Englert
• 金额: --
• 依托单位: Max-Planck-Institut für Kohlenforschung
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2012-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/45809863?language=en
• 关键词: Experimental; electron; density; studies; secondary

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.

实验电子密度研究将集中在三类固体中的二次相互作用：a)基于五个高质量的数据集，对配位聚合物[M(μ-X)2(3，5-R2py)2]∞，(M=锌，镉；X=氯，溴；R=氯，溴，Me)进行了QTAIM分析。鉴于它们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状聚合物进行比较来提高我们结果的重要性。将讨论元素组成相似的单核配合物。收缩参数的可转移性和精细化将是我们工作的方面。B)中子衍射将有助于对方型衍生物中非常短的分子间氢键进行详细分析；我们关于在FRM-II收集数据的建议已获批准。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一个重要的基准。C)最近，在一个螯合配体中，一个硬的Ti(+IV)中心和一个软的S施主原子之间的相互作用失配的络合物的高分辨数据已经被获得。相关化合物的晶体现在可以用于电荷密度研究，这将使我们能够更深入地了解原子间的相互作用。这项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络合物。