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 7 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 a joint research project of about fifty research groups from seven institutions in the German Ruhr area. Since 2012, we use cutting-edge experimental and computational techniques to understand the role of solvents at the molecular detail in the most diverse chemical processes. For example, we investigate the influence of water in vital biological processes as well as the effects of solvents on synthesis and catalytic reactions. Our research lays the foundations for major advances in key green and medical technologies. RESOLV is funded with 28 Mio. EUR by the German Research Foundation (DFG).

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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

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

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 A

Understanding and Exploiting Solvation in Chemical Processes

 

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Research Area B

Connecting Solvation Dynamics with Biomolecular Function

 

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Research Area C

Ion Solvation
and Charge Transfer at Interfaces

 

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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

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. The next GSS Summer School will take place from the 22nd to the 25th of May, 2018 - save the date!

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

T. Schleif, J. Mieres-Perez, S. Henkel, M. Ertelt, W. T. Borden, W. Sander
The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1: Experimental Evidence for Heavy-Atom Tunneling
Angew. Chem. 129 (2017), 10886
DOI: 10.1002/ange.201704787 

K. F. Pfister, S. Baader, M. Baader, S. Berndt, L. J. 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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