EXTRA-SHARC2 (Excited State Dynamics of Transition Metal Complexes using SHARC)

• Applicant: Professorin Dr. Leticia González
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 403837698

The proposal EXTRA-SHARC2 is designed to continue our efforts in simulating the excited state dynamics of transition metal complexes investigated by synthetic and spectroscopic partners at the SPP2102. To this aim, we use our locally developed excited state molecular dynamics SHARC approach. SHARC stands for surface-hopping including arbitrary couplings and is able to describe internal conversion and intersystem crossing on the same footing. In the first funding period we employed SHARC combined with a linear vibronic coupling (LVC) model to parameterize the potential energy surfaces on which the nuclear dynamics is propagated, allowing for very efficient simulations of large complexes in full dimensionality. In the second funding period, this method (SHARC-LVC) is anticipated to be further employed and possibly extended in problematic cases. Effort will be put in dealing with molecules that possess an open-shell ground state, and involve doublet and quartet states. Our theoretical simulations are expected to deliver time-dependent deactivation mechanisms with atomistic resolution. In this way, this project will help rational design of novel Earth-abundant based photosensitizers and luminescent materials, as well as guide and predict strategies to control ligand dissociation or achieve directional electron transfer to be exploited in multiredox reactions.

• DFG Programme: Priority Programmes
• Subproject of: SPP 2102: Light Controlled Reactivity of Metal Complexes
• International Connection: Austria, Switzerland
• Cooperation Partner: Professor Dr. Oliver S. Wenger