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

• Applicant: Privatdozentin Dr. Franziska Emmerling
• Subject Area: Solid State and Surface Chemistry, Material Synthesis ; Synthesis and Properties of Functional Materials
• Term: from 2018 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 406239563

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.

• DFG Programme: Research Grants
• International Connection: Portugal
• Cooperation Partners: Carlos Bernardes, Ph.D.; Professor Manuel Minas da Piedade, Ph.D.