One research area of our group is mechanochemistry. Here we use quantum chemical calculations with modified potentials to study the influence of external mechanical forces on molecular systems. Force-responsive functional groups, so-called mechanophores, play a special role. These groups are activated by mechanical forces and undergo chemical reactions, for example the cleavage of labile bonds. Thus, mechanical force is an external stimulus, which, similar to thermal or photochemical activation, is linked to a characteristic reactivity.
The application of an external drag force distorts the potential energy surface, thereby lowering the activation energy for reactions in which the mechanical work is coupled to the nuclear motions associated with the reaction. Reaction products or intermediates can also be stabilized by external force. This makes new reaction pathways accessible.
In our research, we are interested in elucidating the mechanisms of mechanochemical reactions and quantifying the influence of external forces on molecules. We are also working on the further development of simulation methods to better predict the reactivity of chemical systems under the influence of external forces. One goal is the design of innovative systems, which are used for example in force-responsive materials.