Better insight into molecular interactions
This sketch demonstrates the principle of measurement which enables to address atom-specific and state-dependent emission of photons. With the help of first principles theory the spectral features can be associated with molecular orbitals. © Uni Rostock
How exactly atoms and molecules in biochemical solutions or at solid-liquid interfaces do interact, is a question of great importance. Answers will provide insights at processes in catalysts, smart functional materials and even physiological processes in the body, which are essential for health. Until now, scientists could have a look at these interactions by methods of spectroscopy, but it was hard to distinguish the many different interactions, which take place simultaneously.
“Basically we are looking at how atoms and molecules interact in biochemical materials in solution”, says Professor Dr. Emad Flear Aziz, leader of the Young Investigator Group for Functional Materials in Solution at the HZB and Professor at Freie Universität Berlin. Their now published work is based on a discovery by Aziz’ team made three years before: They then analyzed samples with x-ray spectroscopy and observed the disappearance of photons at some specific photon energy. These results have been replicated by other teams worldwide. To explain this effect, Aziz and colleagues proposed a “dark channel mechanism”, which should provide information about binding processes and interactions between atoms or molecules. This explanation stirred a big debate among scientists.
Now they have gathered arms with theoretical physicists around Professor Oliver Kühn from the University of Rostock in order to get a coherent picture: Aziz’ team sharpened the experimental methods further using a new approach to high resolution spectroscopy. In order to understand, how the spectral findings are linked to binding and structural processes inside the sample, Oliver Kühn and his postdoc Sergey Bokarev provided a theoretical tool, based on ab initio calculations of energy levels inside the molecules. “We can map all electronic states in the systems we probe, and we can distinguish those which are involved in building bonds with neighbors from those which are not involved”, Aziz explains. Metaphorically speaking: if the interacting molecules produce a sort of party chatter, the scientists are now able to listen to specific conversations. They are convinced that these new tools will bring deeper insights into the chemistry of life.
To the publication in PRL: State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations
DOI:10.1103/PhysRevLett.111.083002
More about the "Dark Channel Mechanism" in the press release 2010
- BESSY II: High-resolution insights into individual biomolecules and catalystsVery small biological samples and even individual biomolecules can now be examined under near-physiological conditions with high confidence at the BESSY II infrared beamline with a newly validated and improved technique: The nanoscale infrared spectroscopy (s-SNOM) with ultra-thin silicon-based membranes. An international team demonstrated after an initial proof of concept, that high-resolution (a few tens of nanometres) nano-IR measurements reliably match expected far-field IR spectra in an aqueous environment. This methodological advance provides a solid foundation for studying biomaterials or observing catalytic processes in a liquid environment.
- New method shows how molecular switches are influenced by their neighborsResearchers at Friedrich Schiller University Jena and the Helmholtz Centre Berlin (HZB) have, for the first time, been able to directly observe how the environment surrounding a molecular switch influences its electronic structure. Molecular switches are molecules that can be switched between two states by external influences such as changes in temperature—similar to a switch with the positions »On« and »Off«. Such molecules are being investigated as potential building blocks for future data storage devices or sensor materials. Using magnetic-field-dependent terahertz spectroscopy, the researchers have now, for the first time, been able to distinguish whether neighbouring molecules in a material are in the same or different states. The results have been published in the journal »Angewandte Chemie International Edition«.
- SEAlab accelerator project completed: Achievements and outlookThe SEAlab accelerator project successfully completed its final measurement campaign in summer 2026. The facility is now being dismantled, with many components set to be reused. The two accelerator physicists, Axel Neumann and Thorsten Kamps, explain what the project has achieved and provide an outlook for the future.