Profile/Research

General Descripton according to DFG

Research Training Groups (RTG) are established by universities to promote early career researchers. The german expression is 'Graduiertenkolleg' (GRK).

Research Training Groups combine innovative top-level research and the structured promotion of excellent early career researchers.

Research programme - high scientific quality and originality (interdisciplinary approach desired) at an international level

Qualification programme - of direct relevance to the research programme, including innovative teaching and supervision elements, which should clearly extend beyond the courses (doctoral colloquia) usually offered in doctorate programmes

Visiting researcher programme - integrated into the qualification programme, adding internationalisation to the training provided

DFG

What to expect from this RTG

This RTG will give?students the opportunity of a highly qualifying scientific education at an internationally competitive level in an?excellent research environment. The programm is funded by the Deutsche Forschungsgemeinschaft (DFG), the German Research Foundation and?set up for four and a half years. The research programme is defined around the topic Ion Pair Effects in Molecular Reactivity (scientific information see below) and will provide?interdisciplinary cooperations, transfers of concepts and a broad and high impact in academia and industry. In addition, the topic?Ion Pairs will allow to combine model systems, methods and perspectives from various chemical disciplines like? organic, inorganic, physical and computational chemistry, in an unique and focussed way based on their common physical properties. Thus, this RTG provides an ideal basis for a broad and stimulating education programme including international speakers and research stays for PhD students.

Research Topic of the RTG 2620: Ion Pair Effects in Molecular Reactivity?

Ion pairs are omnipresent in chemical reactions and provide both a huge potential for synthesis and catalysis and unsolved challenges for experiment and theory to elucidate their structures and reaction mechanisms correctly. This is due to the basic physical properties common to all ion pairs, the electrostatic interactions between counter ions, which combine the highest interaction energies of all intermolecular forces with the lowest distance dependence (r-1 for the Coulomb potential). As a result, there is a contrast between numerous well-known and highly effective ion pair reagents and catalysts in synthesis and only very limited examples for an experimental access to structures or a rationalization of ion pair effects.?
In this RTG the physical properties, structures, and reactivity/selectivity effects of all kinds of closed and organic open shell ion pairs in reactions and catalysis are investigated by an interdisciplinary team of spectroscopists, theoreticians, and synthetic chemists from organic, inorganic, computational and physical chemistry complemented by modern data science. Key questions of ion pair and ionic aggregate reactions in terms of ground state structures, reaction mechanisms, transition states and transfer of concepts to other reactions are addressed. The basis is formed by a wealth of experimental data provided by high-end spectroscopic and synthetic methods in combination with detailed computational data and explainable machine learning.
The most surprising and unobvious results of the investigations during the first period of the RTG have arisen from hidden aggregate effects. Therefore, in the second period the research topic of the RTG will focus on ionic aggregates. Furthermore, additional methods are added such as high-pressure techniques, cryo mass spectrometry and machine learning, to get additional access to the analysis and prediction of ion aggregates. The approach to ionic aggregate reactions exclusively based on physical properties allows for a maximal interdisciplinary transfer of perspectives, methods and concepts within the RTG. The vision of this RTG is to provide transferable concepts for the prediction and control of structures, reactivities and enantioselec-tivities.
To our knowledge, this concept of the RTG is unique, since no national coordinated programme focuses or has focused yet on the important role of ion pairs and ionic aggregates, least of all in such an interdisciplinary approach. At an international level the situation is similar. Several institutions have active research programs on mechanistic investigations of reactions, but only individual researchers focus on ion pairs and their aggregates. Therefore, there is a unique demand and opportunity to continue our RTG on this timely, important and challenging topic.

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