SFB 813:  Chemistry at Spin Centres - Concepts, Mechanisms, Functions

• Subject Area: Chemistry ; Biology
• Term: from 2009 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 60803019

The Collaborative Research Center is dedicated to the Chemistry at Spin Centers. Spin Centers are understood as molecular systems featuring a finite number of unpaired electrons. The spin cen-ters that are studied within the CRC can exist in their electronic ground state, but they can also be prepared in one of their electronically excited states. Spin centers are explored in all states of matter starting from the dilute gas phase and the supercritical fluid, through the dense molecular liquid all the way over to the solid crystal. The thermodynamic complexity of their internal composition ranges between homogeneous pure and mixed phases to highly complex multi-component systems of het-erogeneous and micro-heterogeneous nature including thin film structures. Compared to systems with a closed-shell electronic configuration, the reactivity of spin centers is considerably higher and more complex. In addition, the presence of unpaired electrons is associated with unique magnetic and spectroscopic properties. It is the objective of this Collaborative Research Center (i) to explore and to utilize these aspects systematically with experimental techniques, (ii) to quantitatively understand and predict these aspects in terms of theoretical methods, and (iii) to apply the emerging insights for cre-ating new functional materials and devices or for profoundly enhancing our understanding of open-shell chemical and biochemical transformations. These objectives are pursued in a multidisciplinary approach, which brings together advanced chemical synthesis, biochemical techniques, materials processing technologies, state-of-the-art spectroscopy, and modern quantum chemistry.

• DFG Programme: Collaborative Research Centres

Completed projects

• A01 - Derivation and implementation of efficient new multireference ab initio methods for the treatment of spin centers (Project Head Neese, Frank )
• A02 - Theoretical methods for the investigation of long-range charge and spin transfer in excited states of large systems (Project Head Bredow, Thomas )
• A03 - Ultrafast reaction dynamics of solvated electrons in fluid amines and amino alcohols (Project Head Vöhringer, Peter )
• A04 - Slowing down reactions and trapping reaction intermediates. Development of a combined EPR and "Inverted freeze quench" method near the solvent phase transition (Project Head van Gastel, Maurice )
• A05 - Open-shell compounds of Si-Pb with unusual bonding motives (Project Head Filippou, Alexander C. )
• A06 - Triangulation spin-centers with EPR (Project Head Schiemann, Olav )
• A07 - Density functional theory methods for strongly correlated electronic systems (Project Head Grimme, Stefan )
• A08 - Solvent effects and dynamics of spin centers (Project Head Kirchner, Barbara )
• B01 - Mechanisms of the photochemical cleavage of ligands from transition metal complexes (Project Heads Filippou, Alexander C. ;  Vöhringer, Peter )
• B02 - Development of atom-economical and enantioselective catalytic radical reactions (Project Head Gansäuer, Andreas )
• B03 - Open-shell species in the gas phase: ferra-cyclobutadienes and organocatalysts (Project Head Engeser, Marianne )
• B04 - Chemistry of phosphanyl transition-metal complexes and related compounds: the quest for ligand-centered generation, bonding and reactivity of spin centers (Project Head Streubel, Rainer )
• B05 - Light by spin centers. A magnetic resonance study of bioluminescence in bacteria (Project Head van Gastel, Maurice )
• B06 - Selective spin transfer in the chemistry of complex polyketides (Project Head Menche, Dirk )
• B07 - Unusually high oxidation states of transition metals in anhydrous phosphates (Project Head Glaum, Robert )
• C01 - Ring closing reactions through metal catalyzed homolytic substitution reactions: design of a radical ring-opening polymerization (PROP) of epoxides (Project Heads Gansäuer, Andreas ;  Höger, Sigurd )
• C02 - Transformations with oxygen spin centeres in aqueous media using BDD electrodes (Project Heads Baltruschat, Helmut ;  Lütz, Stephan ;  Waldvogel, Siegfried R. )
• C03 - New donor-/acceptor hybrids (Project Head Höger, Sigurd )
• C04 - Charge separation and transfer in organic compounds based on distinguished acceptor/donor units (Project Head Sokolowski, Moritz )
• C05 - Spin centers in molecular solids - from paramagnetic salts to organic conductors (Project Head Beck, Johannes )
• C06 - Spin crossover in oligonuclear iron(II) helicates (Project Head Lützen, Arne )
• C08 - Coordination of protoporphyrin IX-iron-complexes to hem-regulated proteins studied by EPR-spectroscopy and X-ray crystallography (Project Heads Hagelueken, Gregor ;  Imhof, Diana ;  Schiemann, Olav )
• C09 - Site-selective incorporation of spin-labels into long functional oligonucleotides (Project Head Famulok, Michael )
• Z - Central tasks of the Collaborative Research Center (Project Head Vöhringer, Peter )
• Z01 - Multifrequency CW/pulsed EPR-spectroscopy (Project Head Schiemann, Olav )
• Z02 - Theory and quantum-chemical modeling of open-shell systems (computational chemistry) (Project Heads Bredow, Thomas ;  Grimme, Stefan )

• Applicant Institution: Rheinische Friedrich-Wilhelms-Universität Bonn
• Spokesperson: Professor Dr. Peter Vöhringer