GRK 2620:  Ion Pair Effects in Molecular Reactivity

• Subject Area: Molecular Chemistry
• Term: since 2021
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 426795949

Ion pairs are omnipresent in chemistry, since each heterolytic reaction and many one electron transfer processes generate ion pairs. In addition, the electrostatic attraction between counterions provides the strongest interaction energies of all intermolecular forces, which is successfully exploited throughout the chemical disciplines. Thus, many famous organometallic reagents and whole classes of inorganic clusters are ion pairs. Furthermore, iminium and ion pair catalysis emerged as hot topics. However, predicting ground state structures, intermediates and transition states of small ion pairs especially in solution remains a challenge. In addition, ion pairs often form aggregates with flexible structures and diametrical reactivities. As a result, the experimental access to ion pair structures and reactivities in solution is highly demanding. Theoretical calculations often fail to predict these correctly and in synthesis and catalysis the influence of ion pair aggregates is often overlooked. The first period of the RTG focused on the formation of ion pairs, their structures and reactivities. In all research projects, the most intriguing and impactful results based on ion pairs forming aggregates larger than a single ion pair. At the same time these complex ion pairs were found to be very challenging to detect, to predict and to design even with the extraordinary set of methods applied in the first period. Therefore, in the second period the structures of ion pair aggregates, the mechanisms providing unique reactivities and selectivities, the prediction and design of new aggregates as well as the transfer to synthesis and catalysis shall be in the focus of the RTG. Even with our great array of methods the analysis of ion pair aggregates in terms of prediction, detection, structures, reactivity and mechanistic pathways had been challenging. Therefore, we now add high pressure techniques, cryo mass spectrometry and machine learning. The chemical disciplines represented in this RTG provide complementary perspectives, methods and concepts to investigate ion pair aggregates. However, the fundamental physical interactions the same. Therefore, in this RTG ion pair aggregates from various chemical fields will be investigated by an interdisciplinary team of spectroscopists, theoreticians and synthetic chemists from organic, inorganic, theoretical, and physical chemistry as well as a specialist in machine learning to achieve a maximum transfer of concepts. Qualification activities on the individual student level, project team level and RTG level ensure highly demanding scientific projects and a broad and interdisciplinary training of PhD students. Overall, the vision of the new period of the RTG is to analyze, use, predict and design the special reactivities and selectivities of ion pair aggregates to unravel their full potential in synthesis and catalysis as well as to provide an excellent interdisciplinary graduate student education.

• DFG Programme: Research Training Groups
• Applicant Institution: Universität Regensburg
• Participating Institution: Ludwig-Maximilians-Universität München
• Spokesperson: Professorin Dr. Ruth M. Gschwind
• Participating Researchers: Professorin Dr. Merle Behr; Professor Dr. Dominik Horinek; Professorin Dr. Ivana Ivanovic-Burmazovic; Professor Dr. Burkhard König; Professor Dr. Patrick Nürnberger; Professorin Dr. Julia Rehbein; Professor Dr. Marcel Schorpp; Professor Dr. Robert Wolf; Professor Dr. Hendrik Zipse