Presentation of ECOSTBio at the APC conference in Keflavik

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
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
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
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
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
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
Networking within the Action
SYNTHESIS SPECTROSCOPY
THEORY CATALYSIS

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
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
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
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)