Structure Determination of Di-tert-butyldiphosphatetrahedrane in the Solid and Gas Phases

二叔丁基二磷酸四面体固相和气相的结构测定

• 批准号: 434445823
• 负责人: Professor Dr. Norbert W. Mitzel
• 金额: --
• 依托单位: Institut für Anorganische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/434445823?language=en
• 关键词: Structure; Determination; Di; tert; butyldiphosphatetrahedrane

We propose to study the structure of the small cage compound di-tert-butyldiphosphatetrahedrane in the solid and gaseous phases. The compound was prepared and identified in the group of Prof. Wolf, Regensburg, but it was so far not possible to grow single crystals suitable for X-ray diffraction due to its low melting point and its tendency for decomposition below -20°C. The compound is of fundamental interest because it is a simple hetero-tetrahedrane with a formula between the extremely strained tetra-tert-butyltetrahedrane (CCMe3)4 and the spherically aromatic molecules of white phosphorus P4. The bonding situation must therefore between these two and needs proper experimental structure data to be classified. Within the core facility GED@BI (Centre of Gas Electron Diffraction and Small Molecule Structures) in Bielefeld we will (a) attempt to crystallize the title compound by in situ methods determine its crystal structure, (b) attempt to determine the charge density using high-angle diffraction if crystal quality allows this, (c) determine the gas phase structure of the free molecules by means of means of gas electron diffraction and (d) calculate the magnitude and topology of magnetically induced ring currents for the series P4, P3(CCMe3), P2(CCMe3)2, P(CCMe3)3 and (CCMe3)4. The synthesis part will be carried out in Regensburg, the structural chemistry experiments in Bielefeld.

我们建议研究小笼化合物二叔丁基二磷杂四面体在固相和气相中的结构。该化合物由Wolf教授（里根斯堡）的小组制备并鉴定，但由于其熔点低且在-20 ° C以下易于分解，因此迄今为止还不可能生长出适合X射线衍射的单晶。该化合物具有根本的意义，因为它是简单的杂四面体，其分子式介于极度紧张的四叔丁基四面体（CCMe 3）4和白色磷P4的球形芳族分子之间。因此，键合情况必须介于这两者之间，需要适当的实验结构数据进行分类。在核心设施GED@BI内（气体电子衍射和小分子结构中心）在比勒费尔德，我们将（a）尝试通过原位方法使标题化合物结晶，确定其晶体结构，（B）尝试使用高角衍射确定电荷密度，如果晶体质量允许的话，（c）借助于气体电子衍射确定自由分子的气相结构，以及（d）计算系列P4的磁感应环电流的幅度和拓扑，P3（CCMe 3）、P2（CCMe 3）2、P（CCMe 3）3和（CCMe 3）4。合成部分将在里根斯堡进行，结构化学实验在比勒费尔德进行。