Project Area A
Reversible Coordination to Metal Centers
In this project area we will investigate if and how the course of photochemical and photocatalytic reactions can be initiated and controlled by the assembly of chromophores and substrates around metal centers via reversible coordination.
A01: Visible Light Mediated Coupling Reactions via Photoexcitation of Earth-Abundant Metal-Substrate Assemblies: Regio- and Stereoselective C,H-Activation by Directed HAT Processes
A02: Light-Induced Homolysis (LIH) of 3d-Metal-Substrate Complexes as a Starting Point for Organic Reactions
A03: Photocatalysis with Reversibly Coordinating Metal Complexes
A04: Preassembly Effects in the Photochemistry 3d Transition Metal Complexes and Synthetic Phosphorus Chemistry
A05: Monitoring and Exploiting Short-Lived Intermediates in Assembly-Controlled Photocatalytic Processes
A06: Interrogating Radical Intermediates with Time-Resolved EPR (TR-EPR)
A07: Bimetallic Photocatalyst Assemblies
A08: Ab Initio Modeling of Time-Resolved Spectra of Photoactive Assemblies
Using ab initio molecular dynamics, we will study structure and dynamics of formation and dissociation of photocatalytic systems. In four work packages, we aim to reveal reaction mechanisms atomistically: WP1 studies ground state conformational equilibrium, WP2 calculates UV/Vis spectra, WP3 simulates excited state dynamics via non-adiabatic molecular dynamics (NAMD) and WP4 models experimental signals to interpret time-resolved spectra. We will study complexes of cobalt (A04, A05), Lewis acids and quinoline (B01), and hydrogen-bonded complexes (B07, B08). Furthermore, we use synergies between theory projects C05 and B09, in spectroscopic characterization, and conformational sampling, respectively.
Theoretical Chemistry
Prof. Dr. Enrico Tapavicza
Publications
Key Publications:
Lucia-Tamudo, Jesús; Menkel-Lantz-Michelle; Tapavicza, Enrico: First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor, Phys. Chem. Chem. Phys., 27, 2025, 12519-12531.
Erhard, Alexander; Falge, Benjamin; Arp, Felice; Lucia Tamudo, Jesús; Rittner, Till; Tapavicza, Enrico; Nuernberger, Patrick; Wolf, Robert: Photochemical arylation reactions mediated by a terpyridine cobalt complex, Europ. J. Org. Chem., 2025, e202500398.
