Project Details
Projekt
P8: Simulating the photochemistry of transition metal complexes and its modification by mechanical stimuli
Applicant
Professor Dr. Christoph Bannwarth
Subject Area
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
since 2025
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 535200000
In this project, computational methods are used to simulate the photophysics and photochemistry of transition metal complexes, particularly, of d10-configured copper complexes. Quantum chemistry methods are employed to determine rate constants for the radiative and non-radiative decay pathways that are used to compute the photoluminescence quantum yields. With the employed setup, we will investigate the influence of external stimuli like directional force and pressure on the photoluminescence properties. Here, we will model the structural changes due to the mechanical stimulus and determine the induced change in luminescence. Focus will be paid to the effects of the stimulus-induced structural modification and its effect on the system’s luminescence. In this context, the circularly polarized luminescence of chiral transition metal complexes is to be simulated in the presence of external stimuli as well. Method developments in support of the computational investigation will be carried out. For improved description of the different states also near state intersections, a self-consistent formulation of the recently presented hh-TDA method will be developed. Also an efficient scheme for modeling isotropic pressure in molecular calculations is developed and compared to literature-known approaches. Overall, this project will provide a quantum chemistry-based workflow for simulating luminescence properties of transition metal complexes under the influence of mechanical stimuli.
DFG Programme
Research Units
