ESIPT

The second main topic of my research was the excited-state intramolecular proton transfer (ESIPT).

ESIPT-switching is a new project within the CRC677 joining organic, physical and theoretical chemists. The primary aim for the theoretical part was to establish a computational setup that allows to study the ESIPT processes by means of MD, for the long-term goal of predicting optimally designed new ESIPT systems for subsequent synthesis and analysis. Salicylic acid (SAc) and its derivatives are relatively simple systems, only showing the proton transfer in the excited state followed by relaxation to the ground state via a conical intersection. This behavior was already predicted by static calculations of SAc. In my thesis I have presented a publication on the first full-dimensional MD simulation of the ESIPT process of SAc.