Project C7

Project Lead: Guido von Rudorff (University of Kassel)

This project proposes to computationally perturb chiral molecules by smoothly exchanging or adding functional groups or by replacing atoms with those of a different element to understand which changes in molecular structures or solvent environment are responsible for which change in several chiroptical properties at once. Our particular interpolation between molecular systems offers a new way to quantitatively assign the impact of molecular fragments on chiroptical properties. In collaboration with experimental and theoretical groups of this CRC, this aims at tracing the common origin of distinct chiroptical properties to individual atomic many-body contributions.