Quantum-chemical studies of electron transfer and spectroscopy of mixed-valence systems

• Applicant: Professor Dr. Martin Kaupp
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Inorganic Molecular Chemistry - Synthesis and Characterisation
• Term: from 2012 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 231703452

The successfully validated approaches of the first funding period for a deeper understanding of electron transfer and spectroscopy (UV/vis/NIR, IR, EPR, Mössbauer, IMN) of mixed-valence systems shall be extended and applied to more complex systems and questions. Among the methodological extensions, improved electronic-structure methods (gas-phase benchmarks) and solvent models, inclusion of vibronic effects, non-collinear calculations on spin-coupled systems, extended methods for the manipulation of effective-spin Hamiltonians, improved analyses of EPR spectra, and MD simulations will be important. Applications will be extended in the areas of molecular electronics and molecular magnetism, bioinorganic chemistry and catalysis. Conformational effects on electron transfer and spectroscopy will still play an important role.

• DFG Programme: Research Grants
• International Connection: Australia
• Cooperation Partner: Professor Dr. Paul J. Low