Heavy main group elements as dispersion energy donors - experimental and theoretical studies of bismuth compounds with bismuth-pi-interactions as structure determining component

作为色散能量供体的重主族元素 - 以铋-π-相互作用作为结构决定组分的铋化合物的实验和理论研究

• 批准号: 271339741
• 负责人: Professor Dr. Alexander A. Auer
• 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: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/271339741?language=en
• 关键词: Heavy; main; group; elements; dispersion

In the framework of this project and based on our previous results we aim at achieving the following objectives: In order to assess and extend the general principles for heavy main group element interactions derived in the first funding period, we will systematically extend the molecular libraries of structurally related compounds. These novel compounds will be the basis for high-level electronic structure calculations in order to supplement the experimental results and rationalize the basic influences in complex structures. In addition to crystal structure analysis and PXRD, spectroscopy should be used as a probe for weak molecular interactions with heavy main group elements. For this purpose, we will increase our efforts in the search for sensitive spectroscopic techniques that will complement the experimental and computational work. Here, techniques like NMR and Raman/IR spectroscopy will be explored in more detail. To further quantify the bonding energy for dispersion type interactions, dispersion-type driven control of polymorphism will be analysed. Furthermore, the dimeric, dispersion type driven structural motif of triorganobismuth compounds BiAr3 will be tested for its potential as building unit in supramolecular chemistry.

在该项目的框架内，基于我们以前的结果，我们旨在实现以下目标：为了评估和扩展在第一个资助期得出的重主族元素相互作用的一般原则，我们将系统地扩展结构相关化合物的分子库。这些新化合物将成为高水平电子结构计算的基础，以补充实验结果并合理化复杂结构中的基本影响。除了晶体结构分析和PXRD，光谱学应用作与重主族元素的弱分子相互作用的探针。为此，我们将加大力度寻找灵敏的光谱技术，以补充实验和计算工作。在这里，将更详细地探讨NMR和拉曼/IR光谱等技术。为了进一步量化分散型相互作用的键能，将分析分散型驱动的多态性控制。此外，二聚体，分散型驱动的三有机铋化合物BiAr 3的结构基序将测试其作为超分子化学中的构建单元的潜力。