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Presentation of ECOSTBio Action CM1305 at APC Keflavik (Iceland)

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Presentation of ECOSTBio at the APC conference in Keflavik

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Presentation of ECOSTBio Action CM1305 at APC Keflavik (Iceland)

  1. 1. ESF provides the COST Office through a European Commission contract COST is supported by the EU Framework Programme ECOSTBio CM1305 Start date: 28/04/2014 End date: 27/04/2018 Year: 1 Marcel Swart Action Chair ICREA & Univ. Girona, Spain Carole Duboc Action Vice-Chair CNRS & Univ. Grenoble, France
  2. 2. 2 History of the Action • Follow-up of CECAM/ESF-Intelbiomat workshop in Zaragoza (Sept. 2012) on “Spin states in biochemistry and inorganic chemistry” • 36 participants in Zaragoza • both experimentalists and theoreticians • experts and young scientists • Highlights: • Nature Chem. 2013, 5, 7-9 (Costas, Harvey), “Discussion of an open problem” • An. Quím. 2013, 109, 70
  3. 3. 3 Background: Spin states (1/2) • Exchange-enhanced reactivity concept by Sason Shaik, Nature Chem. 2011, 3, 19-27 (Shaik) Angew. Chem. Int. Ed. 2012, 51, 4421- 4425
  4. 4. 4 Background: Spin states (2/2) • Spin-crossover (SCO): switching between states under influence of external factors • Discovery of new SCO materials rooted in serendipity • Cooperativity is important
  5. 5. 5 Scientific context and objectives (1/2) • Background / Problem statement: • Spin-states difficult to describe for theory and poorly understood (or control) by experiments • Different techniques may lead to complementary or contradictory results • Brief reminder of MoU objectives: • Establish European network of researchers • Setting up of a SPINSTATE database • Development of new computational methods • Rational design of ligand coordination
  6. 6. 6 Scientific context and objectives (2/2) • Research directions: • Characterization spin-state properties of transition- metal complexes to be included in the SPINSTATE database, for providing reliable reference data to compare new methods with • Explicit control over spin states of transition-metal complexes • Collaboration between experimental and theoretical groups: based on theory, proven by experiment
  7. 7. 7 Networking within the Action SYNTHESIS SPECTROSCOPY THEORY CATALYSIS
  8. 8. 8 Working groups 1. SPINSTATE database (75) (M. Gruden, RS) 2. Enzymatic spin states (18) (J. Harvey, UK; M. Stein, DE) 3. Spin crossover (32) (R. Deeth, UK) 4. Biomimetic spin states (25) (K. Ray, DE) SPINSTATE Database Biomimetic spin states Enzymatic spin states Spin crossover
  9. 9. 9 0 5 10 15 20 25 YR 1 22 7 Countries Inclusiveness Action Parties 0 10 20 30 40 50 60 70 80 YR 1 75 12 19 Participa nts ESRs Female 50% experimentalists 50% theoreticians
  10. 10. 10 Future Plan and Challenges • Setting up SPINSTATE database • Filling database with previous studies’ results • Survey of spin-states in enzymatic active sites, combined computational / PDB-RCSB search • Survey of spin-states in spin-crossover, effects that have an influence on it • Synthesis of FeIV-oxo, Fe-nitrides, high-valent cobalt and copper nitrenes in different spin (oxidation) states • Comparison of spectroscopy and reactivity
  11. 11. 11 Timetable • First meeting in September in Girona • Kick-start the Action • WG/MC-meetings in January in Marseille • STSMs as soon as possible • Future meetings: • Belgrade (Sept. 2015) • Prague (Sept. 2016)

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