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)