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ECOSTBioCM1305Start date: 28/04/2014End date: 27/04/2018Year: 1Marcel SwartAction Chair
ICREA & Univ. Girona, Spain
Carole DubocAction Vice-Chair
CNRS & Univ. Grenoble, France
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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
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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
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Background: Spin states (2/2)• Spin-crossover (SCO): switching between states
under influence of external factors
• Discovery of newSCO materials rooted inserendipity
• Cooperativity isimportant
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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
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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
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Networking within the Action
SYNTHESIS SPECTROSCOPY
THEORY CATALYSIS
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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
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YR 1
0
5
10
15
20
25 22
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Countries Inclusiveness
Action Parties
YR 1
0
10
20
30
40
50
60
70
80 75
1219
Partic-ipants
ESRs
Female
50% experimentalists50% theoreticians
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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
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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)