Quantum Chemical Studies of Fluorine-Specific Interactions: Binding Analyses, Advanced Solvent Models, and Spectroscopic Properties. (C02)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 387284271

In project C2|Kaupp, the nature and strength of Fluorine-Specific interactions as well as their spectroscopic signatures and their influence on important chemical reactions are investigated and quantified using advanced quantum chemical methods. To this end, new methodological developments for treating solvent environments will be implemented and evaluated. Quantum chemical bond analyses, analyses of spectroscopic parameters as well as reaction mechanisms will be used to systematically probe the universal nature of the observed Fluorine-Specific interactions.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1349: Fluorine-Specific Interactions: Fundamentals and Functions
• Applicant Institution: Freie Universität Berlin
• Project Head: Professor Dr. Martin Kaupp