From 5th November to 6th December 2019 I had the opportunity to visit the University of Bremen. I worked under the guidance of Prof. Dr. Tim Stauch at the Institute for Physical and Theoretical Chemistry. The Stauch group recently developed quantum chemical methods for the theoretical and computational study of molecules under various external influences (e.g. mechanical force, pressure, temperature). The main objective of my visit was to understand the factors that lead to the activation of the mechanically active subunits in a polymer, the so called mechanophores, when stretching forces are applied. Apart from calculating the bond dissociation energy of the scissile bond in a mechanochemical reaction, we showed that other factors like bond angles within the mechanophore or the pulling direction play important roles in the activation of mechanophores. At the University of Bremen I got the opportunity to work with the quantum chemical program package Q-Chem, and the processing program Molden. Our calculations were supported by the recently introduced Judgment of Energy Distribution (JEDI) analysis, which allows a quantitative study of the strain distribution and the identification of the force bearing scaffold of the molecule.
I believe that during my stay the experience and knowledge that I gained here will surely be very helpful for my future research work. I successfully applied for a PhD position in the Stauch group. I am very grateful to MAPEX for such a great opportunity for early researchers, enabling my stay in the group of Prof. Dr. Tim Stauch at University of Bremen. I am thankful to Prof. Dr. Tim Stauch for giving me such an opportunity and further fruitful discussions during my stay.
