ESIPT

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

The ESIPT-switch is a new project within CRC 677, bringing together organic, physical, and theoretical chemists. The primary aim of the theoretical part was to establish a computational setup that allows studying ESIPT processes by means of MD, with 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 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 presented a publication on the first full-dimensional MD simulation of the ESIPT process of SAc.