Forschung im HLRN-Verbund 2011

23Figure 1: Top: The interactions between Fremy’s salt (left) with water and methanol are simulated using quantummechanical calculations and molecular dynamics simulations. The box on the right shows a snapshot ofthe system. Bottom: The spectra that were obtained experimentally were combined with the results fromthe theoretical calculations to understand the arrangement of water and methanol around the Fremy’s salt(right). The green and cyan surfaces show the distribution of different types of hydrogen atoms aroundthe salt.plex biochemical systems. What is most significanthere is that the conclusions drawn from the theoreticalcalculations were in very good agreementwith the EPR results that were obtained in the laboratory.This paves the way for applying the samecombination of experimental work and theoreticalcalculations to larger more complicated systems,where the interpretation of the experimental measurementsis even more challenging. For this aim,we are now working on a general efficient computationalprotocol for the calculation of the completeEPR spectrum from first principles.More Information1. J. Weil, J. Bolton. Electron Paramagnetic Resonance;Wiley: 2007.2. J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani,D. Hinderberger: The Solvation of SmallDisulfonate Anions in Water/Methanol MixturesCharacterized by High Field Pulse ENDOR andMD Simulations, J. Phys. Chem. B 2010, 114,7429-7438FundingMax-Planck-Institute for Polymer Research (Mainz,Germany); Free University Berlin (Germany); GermanResearch Foundation (DFG)Chemie