RUHR EXPLORES SOLVATION SCIENCE

RUHR EXPLORES SOLVATION SCIENCE

We shape a new scientific discipline, inspire the scientists of tomorrow, and enable future technologies

WE ARE RESOLV

WE ARE RESOLV

Over 200 scientists from about 50 research groups in 6 institutions

ZEMOS: Home of Solvation Science @RUB

ZEMOS: Home of Solvation Science @RUB

The first research building for Solvation Science in the world. Hosts over 100 scientists, it's home to 6 disciplines.

WHAT is RESOLV?

The Cluster of Excellence RESOLV is an interdisciplinary research project of the Ruhr University Bochum and the TU Dortmund University, as well as four other institutions in the German Ruhr area. Since 2012, about 200 scientists cooperate to clarify how the solvent is involved in the control, mediation and regulation of chemical reactions. Our research is essential to advance technologies that could reuse CO2 for chemicals production, increase the efficiency of energy conversion and storage and develop smart sensors. RESOLV is funded by the German Federal Government and the state of North Rhine-Westphalia with 42 Mio. EUR over the period 2019-2025. 

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Posted on
Cover Picture from Chemistry - A European Journal. Copyright © 2018, John Wiley and Sons

#ASKTHEAUTHOR: How Haloimidazolium Salts bind in Solution

Chem. Eur. J.: 3 Questions to RESOLV and RUB scientist Stefan Huber about the recent cover picture publication in 'Chemistry - A European Journal' - an interdisciplinary RESOLV cooperation with Elsa Sanchez-Garcia from University of Duisburg Essen.

 

1. What is the new discovery that you made?

Our research focused on how imidazolium salts containing halogen atoms bind anions in solution. We wanted to differentiate among various interactions: Halogen bonding, hydrogen bonding and anion-pi interactions. In the end, we could rule out any interaction between the anions and the aromatic surface of the halogen bond donors. Several experimental means (X-ray, calorimetry, NMR) showed that there is either pure halogen bonding in solution or mixed halogen / hydrogen bonding with equal strength. Experimentally, this is difficult to differentiate, but molecular dynamics simulations clearly preferred the latter option.

Cationic halogen bond donors like haloimidazolium salts contain – as the name suggests - halogen atoms, like iodine, which favor halogen bonding. Halogen bonding is quite a similar interaction to hydrogen bonding, but it is based on a halogen substituent instead of hydrogen. Therefore, the halogen atom tends to coordinate with electron rich species like anions. Since our compounds also feature other interactions, we needed to differentiate between them. This was possible only thanks to a mix of experimental and theoretical approaches.

2. What is its significance?

In the last years, an increasing number of applications of halogen bonding has appeared in the literature. It is expected that this will establish itself as a further tool in molecular recognition, anion transport, pharmaceutical applications and catalysis. Especially for the latter two, halogen bonding is likely to have a long-term impact on society, since it allows to control the action of drugs and the preparation of various chemicals. For example, the 2-haloimidazolium structure is as a versatile and strong halogen-bond donor that has gained applications in the fields of anion recognition and more recently in non-covalent organocatalysis.

3. Is this related to Solvation Science? If yes, how?

Similar to hydrogen bonding, halogen bonding is a core theme of solvation science. It´s an important interaction in solution and many of the applications of halogen bonding take place in solution. Thus, it is essential to systematically investigate how halogen bond donors interact with halogen bond acceptors as well as how the individual solvent molecules affect the binding strength of these Lewis acids. The RESOLV cluster in Bochum is the perfect scientific environment to pursue this.

 

Original Publication:

Schulz, N., Sokkar, P., Engelage, E., Schindler, S., Erdelyi, M., Sanchez-Garcia, E. and Huber, S. M. (2018), The Interaction Modes of Haloimidazolium Salts in Solution. Chem. Eur. J..

DOI: 10.1002/chem.201800256

Posted on
Cover Picture from Chemistry - A European Journal. Copyright © 2018, John Wiley and Sons

#ASKTHEAUTHOR: How Haloimidazolium Salts bind in Solution

Chem. Eur. J.: 3 Questions to RESOLV and RUB scientist Stefan Huber about the recent cover picture publication in 'Chemistry - A European Journal' - an interdisciplinary RESOLV cooperation with Elsa Sanchez-Garcia from University of Duisburg Essen.

 

1. What is the new discovery that you made?

Our research focused on how imidazolium salts containing halogen atoms bind anions in solution. We wanted to differentiate among various interactions: Halogen bonding, hydrogen bonding and anion-pi interactions. In the end, we could rule out any interaction between the anions and the aromatic surface of the halogen bond donors. Several experimental means (X-ray, calorimetry, NMR) showed that there is either pure halogen bonding in solution or mixed halogen / hydrogen bonding with equal strength. Experimentally, this is difficult to differentiate, but molecular dynamics simulations clearly preferred the latter option.

Cationic halogen bond donors like haloimidazolium salts contain – as the name suggests - halogen atoms, like iodine, which favor halogen bonding. Halogen bonding is quite a similar interaction to hydrogen bonding, but it is based on a halogen substituent instead of hydrogen. Therefore, the halogen atom tends to coordinate with electron rich species like anions. Since our compounds also feature other interactions, we needed to differentiate between them. This was possible only thanks to a mix of experimental and theoretical approaches.

2. What is its significance?

In the last years, an increasing number of applications of halogen bonding has appeared in the literature. It is expected that this will establish itself as a further tool in molecular recognition, anion transport, pharmaceutical applications and catalysis. Especially for the latter two, halogen bonding is likely to have a long-term impact on society, since it allows to control the action of drugs and the preparation of various chemicals. For example, the 2-haloimidazolium structure is as a versatile and strong halogen-bond donor that has gained applications in the fields of anion recognition and more recently in non-covalent organocatalysis.

3. Is this related to Solvation Science? If yes, how?

Similar to hydrogen bonding, halogen bonding is a core theme of solvation science. It´s an important interaction in solution and many of the applications of halogen bonding take place in solution. Thus, it is essential to systematically investigate how halogen bond donors interact with halogen bond acceptors as well as how the individual solvent molecules affect the binding strength of these Lewis acids. The RESOLV cluster in Bochum is the perfect scientific environment to pursue this.

 

Original Publication:

Schulz, N., Sokkar, P., Engelage, E., Schindler, S., Erdelyi, M., Sanchez-Garcia, E. and Huber, S. M. (2018), The Interaction Modes of Haloimidazolium Salts in Solution. Chem. Eur. J..

DOI: 10.1002/chem.201800256

Our scientific fields

Research Area I

Local Solvent Fluctuations in Heterogeneous Systems

 

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Research Area II

Solvent Control of Chemical Dynamics and Reactivity

 

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Research Area III

Solvation under Extrem Conditions

 

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Video: The solvent of life

Water. It’s the most abundant substance on Earth´s surface and in our bodies. But is water a passive spectator in the animated scene of bio-chemical reactions inside our cells? RESOLV scientists investigate the important role that water plays in the most diverse processes, bringing solvation science into the spotlight.

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Posted on
Cover Picture from Chemistry - A European Journal. Copyright © 2018, John Wiley and Sons

#ASKTHEAUTHOR: How Haloimidazolium Salts bind in Solution

Chem. Eur. J.: 3 Questions to RESOLV and RUB scientist Stefan Huber about the recent cover picture publication in 'Chemistry - A European Journal' - an interdisciplinary RESOLV cooperation with Elsa Sanchez-Garcia from University of Duisburg Essen.

 

1. What is the new discovery that you made?

Our research focused on how imidazolium salts containing halogen atoms bind anions in solution. We wanted to differentiate among various interactions: Halogen bonding, hydrogen bonding and anion-pi interactions. In the end, we could rule out any interaction between the anions and the aromatic surface of the halogen bond donors. Several experimental means (X-ray, calorimetry, NMR) showed that there is either pure halogen bonding in solution or mixed halogen / hydrogen bonding with equal strength. Experimentally, this is difficult to differentiate, but molecular dynamics simulations clearly preferred the latter option.

Cationic halogen bond donors like haloimidazolium salts contain – as the name suggests - halogen atoms, like iodine, which favor halogen bonding. Halogen bonding is quite a similar interaction to hydrogen bonding, but it is based on a halogen substituent instead of hydrogen. Therefore, the halogen atom tends to coordinate with electron rich species like anions. Since our compounds also feature other interactions, we needed to differentiate between them. This was possible only thanks to a mix of experimental and theoretical approaches.

2. What is its significance?

In the last years, an increasing number of applications of halogen bonding has appeared in the literature. It is expected that this will establish itself as a further tool in molecular recognition, anion transport, pharmaceutical applications and catalysis. Especially for the latter two, halogen bonding is likely to have a long-term impact on society, since it allows to control the action of drugs and the preparation of various chemicals. For example, the 2-haloimidazolium structure is as a versatile and strong halogen-bond donor that has gained applications in the fields of anion recognition and more recently in non-covalent organocatalysis.

3. Is this related to Solvation Science? If yes, how?

Similar to hydrogen bonding, halogen bonding is a core theme of solvation science. It´s an important interaction in solution and many of the applications of halogen bonding take place in solution. Thus, it is essential to systematically investigate how halogen bond donors interact with halogen bond acceptors as well as how the individual solvent molecules affect the binding strength of these Lewis acids. The RESOLV cluster in Bochum is the perfect scientific environment to pursue this.

 

Original Publication:

Schulz, N., Sokkar, P., Engelage, E., Schindler, S., Erdelyi, M., Sanchez-Garcia, E. and Huber, S. M. (2018), The Interaction Modes of Haloimidazolium Salts in Solution. Chem. Eur. J..

DOI: 10.1002/chem.201800256

gss summer school

The Graduate School Solvation Science hosts an annual Summer School at the Ruhr University Bochum. The school always takes place during Whitsuntide and is an integral part of the GSS students' training during their doctoral studies. This year's GSS Summer School took place from the 22nd to the 25th of May, 2018.

International speakers, suggested by the students themselves, are invited to give keynote talks on their research in the field of Solvation Science. The Advanced Laboratory Modules give the students an excellent opportunity to learn new and interesting experimental and theoretical techniques within a specific research topic of their own choice. 

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Publications highlight

K Lucht, D Loose, M Ruschmeier, V Strotkötter, G Dyker, K Morgenstern
Hydrophilicity and Microsolvation of an Organic Molecule Resolved on the Submolecular Level by Scanning Tunneling Microscopy, Angew. Chem. 57 (2018), 1266, DOI: 10.1002/anie.201711062

N Tsuji, JL Kennemur, T Buyck, S Lee, S Prévost, PSJ Kaib, D Bykov, C Farès, B List
Activation of olefins via asymmetric Brøsted acid, Science 359 (2018), 1501, DOI: 10.1126/science.aaq0445

D Muñoz-santiburcio, M Farnesi Camellone, D Marx
Solvation-Induced Changes in the Mechanism of Alcohol Oxidation at Gold/Titania Nanocatalysts in the Aqueous Phase versus Gas Phase, Angew. Chem. 57 (2018), 3327, DOI: 10.1002/anie.201710791

KF Pfister, S Baader, M Baader, S Berndt, LJ Goossen
Biofuel by isomerizing metathesis of rapeseed oil esters with (bio)ethylene for use in contemporary dieses engines, Science Advances  3 (2017),  e1602624, DOI: 10.1126/sciadv.1602624

C Schuabb, N Kumar, S Pataraia, D Marx, R Winter
Pressure modulates the self-cleavage step of the hairpin ribozyme, Nature Communications 8 (2017), 14661, DOI: 10.1038/ncomms14661

 

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