In situ mechanochemistry: structure, thermodynamics, kinetics, and mechanisms

该项目的目的是使用原位分析从根本上描述机械化学反应和合成的机理、热力学和动力学。我们希望获得更好的理解机械化学反应和合成的有机和有机金属化合物比以前可能的。机械化学反应，然后可以专门优化和有效地用于合成新的和已知的化合物。我们的实验方法的基础是一个原位设置，使我们能够研究机械化学反应在真实的条件下使用组合X射线粉末衍射和拉曼光谱。该分析提供了对反应过程的洞察，并通过改变相关的实验条件（研磨频率、研磨球的材料和数量等），可以识别影响因素。可以检测结晶和非结晶中间体并进行结构表征。对于固定和瞬态反应物的定量，应建立拉曼光谱数据的多变量分析。由于结构和热信息的组合开发，我们预计在知识的显着增益。这是通过同时吸收斯托克斯线和反斯托克斯线直接检测反应物的温度来实现的。另一方面是实现了一种直接测定反应焓的机械力化学显色仪，如果基于所获得的结果，机械力化学可以作为一种绿色和可持续的合成方法得到更广泛的应用，这将直接关系到化学、制药、环境科学和农业工业。

The aim of this project is to fundamentally describe the mechanisms, the thermodynamics and the kinetics of mechanochemical reactions and syntheses using in situ analytics. We want to gain a better understanding of the mechanochemical reactions and syntheses of organic and organome-tallic compounds than previously possible. Mechanochemical reactions can then be specifically optimized and efficiently used to synthesize new and known compounds.The basis of our experimental approach is an in situ setup that allows us to study mechanochemical reactions under real conditions using combined X-ray powder diffraction and Raman spectroscopy. This analysis provides insights into the course of the reaction and by altering relevant experimental conditions (grinding frequency, material and number of grinding balls, etc.) influencing factors can be identified. Crystalline and non-crystalline intermediates can be detected and structurally charac-terized. For the quantification of stationary and transient reactants the multivariate analysis of the Raman spectroscopic data shall be established. Due to the combination of structural and thermal information to be developed, we expect a significant gain in knowledge. This is to be achieved via the direct detection of the temperature of the reactants by the simultaneous uptake of the Stokes and anti-Stokes lines. Another aspect is the realization of a mechanochemical clarorimeter for the direct determination of the reaction enthalpy.If, based on the findings obtained, mechanochemistry can be used more broadly as a green and sustainable synthetic method this is directly relevant for chemistry, pharmacy, environmental sci-ences and the agricultural industry.