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.

我们建议研究固体和气态相中的小笼子化合物di-butyldiphospatrahedrane。该化合物是在Regensburg的Wolf教授组中制备和鉴定的，但由于其低熔点及其在-20°C以下的分解趋势，因此无法种植适合X射线衍射的单晶体。该化合物具有根本的兴趣，因为它是一种简单的异性四面体，其在极应变的四丁基二甲基甲烷（CCME3）4和白磷p4的球体芳族分子之间具有公式。因此，粘结状况必须在这两者之间，并且需要对适当的实验结构数据进行分类。在Bielefeld中，在核心设施中GED@BI（气体电子衍射和小分子结构）中，我们将（a）试图通过原位方法确定其晶体结构来确定其晶体结构，（b）尝试使用高态衍射来确定电荷密度，如果晶体质量允许这种差异，则（c）通过（c）确定（c）差异（c），（c）是（c），（c）逐步划分（c）。 P4系列，P3（CCME3），P2（CCME3）2，P（CCME3）3和（CCME3）4的磁诱导环电流的拓扑。合成部分将在雷根堡（Bielefeld）进行的结构化学实验雷根堡（Regensburg）进行。