AQUACHEM

Transition Metal Chemistry and Catalysis in Aqueous Media

Project MRTN-CT-2003-503864Project MRTN-CT-2003-503864

33rdrd Year Meeting Year MeetingUD – Debrecen, Hungary UD – Debrecen, Hungary

12 - 13 January 2007 12 - 13 January 2007

“Transition Metal Chemistry and Catalysis in Aqueous Media”

Toulouse

Barcelona

Almeria

FirenzeNuernberg Erlangen

Moscow

Lisbon

Debrecen

Jerusalem

York

2004 - 20052004 - 2005

AQUACHEM Young ResearchersAQUACHEM Young Researchers

Participant

ESR (Early stage researchers;

person-months)

ER (Experienced researchers;

person-months)

ESR (Early stage researchers;

person-months)

ER (Experienced researchers;

person-months)

Consumed Expected Consumed Expected Expected till to the end of the project

Expected till to the end of the project

1. [CNR-ICCOM] 2. [CNRS-LCC/a] 2. [CNRS-LCC/b] 3. [UD] 4. [HUJI] 5. [UAB] 6. [YoK] 7. [UEN] 8. [IST] 9. [UAL] 10. [INEOS]

0 16 14 0 0 0 0 13 14 16 0

0 16

16 (-2) 0 0 0 0

18 (-5) 24 (-10) 15 (+1)

0

12 0 0 6 6 12 15 0 0 0 0

12 0*

10 (-10) 18 (-12)

6 12

18 (-3) 0

9 (-9) 0 0

18 13* 16 0 0 0 0 11 22 17 0

0 0*

11** 30 18 12 3 12 9 10 0

Total 73 89 (-16) 51 85 (-34) 97 105

* 6 ER months have been transformed in 5 ESR months by LCC/a; ** The residual month for LCC will be transferred from LCC/a to LCC/b

2004 - 20062004 - 2006

AQUACHEM Young ResearchersAQUACHEM Young Researchers

Participant

Contract deliverable of Young Researchers to be financed by the

contract (person- months)

Young Researchers financed by the contract so far (person-months)

ESR (a) ER (b) Total (a+b) ESR ( c) ER (d) Total (c+d)

1. [CNR] 18 12 30 8 12 20

2. [CNRS] (a)63a,d 11a 74d

28 11 39

2. [CNRS] (b) 26 0 26

3. [UD] 0 36 36 0 21 21

4. [HUJI] 0 24 24 0 18 18

5. [UAB] 0 24 24 0 19 19

6. [YoK] 0 18 18 0 18 18

7. [UEN] 13d 16d 29d 13 6 19

8. [IST] 36 9 45 19 0 19

9. [UAL] 33 10 43 32 0 32

10. [INEOS] 0 0 0 0 0 0

TOTAL 163b,d 160c 323 126 105 231

2006 new2006 new

AQUACHEM Young ResearchersAQUACHEM Young Researchers

Paolo Sgarbossa ESR

1/3/06 31/7/06

M. Mar Tristany ER

1/1/06 30/11/06

Andrey Chernadyev ER

26/6/06 25/6/07

Guoying Zhao ER

1/7/06 30/06/07

Ines Mallqui ESR

1/5/06 30/10/07

Ambroz Almassy ER

1/10/06 30/09/07

Katrin Gruenwald ESR

1/12/06 31/5/07

Gabor Kovacs ER

1/6/06 31/5/07

Malgorzata Brindell ER

15/7/06 14/11/07

Emma Petersen ESR

1/2/06 31/1/07

2006 continuing2006 continuing

AQUACHEM Young ResearchersAQUACHEM Young Researchers

Paul Servin ESR

1/11/04 31/8/07

Petr Prikhodcenko ER

22/6/05 21/6/06

Wojciech Woitkow ER

1/7/05 30/6/06

Chiara Dinoi ESR

1/9/04 14/1/07

Ines Mallqui ESR

1/7/04 30/4/06

Nicole Reddig ER

1/9/04 28/02/06

2007 planned2007 planned

AQUACHEM Young ResearchersAQUACHEM Young Researchers

Laurent Benisvy ER

1/1/07 30/9/07

Chiara Dinoi ESR

16/2/07 15/8/07

Riccardo Wanke ESR

1/1/07 30/6/07

Rugiada Girotti ER

1/2/07 30/11/07

These complete the YS quotas for all partners!

Last but not least…

Aim to select at least 40% women (Annex III.2.1b). 12 F, 9 M: ok.

Maximum 30% of total person-months provided by researchers from Third Countries, higher in exceptional cases only (Annex III.2.1a).

Visits/secondments to other contractors of appointed researchers to within 30% of their total appointment time, otherwise new appointment (Annex III.3.2i).

Contract BoundariesContract Boundaries

Contract Contract BoundariesBoundaries

Maximum 30% of total person-months provided by researchers from Third Countries

So far 88 man-months, less than 30% OK!

Ines Mallqui (Peru) will complete her joint PhD between UAL and CNR

HUJI has recruited a second Russian ER (Dr A. Chernadyev)

UD has recruited a Chinese ER (Dr G. Zhao)

Previous: Landaeta (CNR, 12m); Karabach (IST, 6m), Prikodchenko (HUJI, 12m)

Person-months and budget redistribution was needed!Person-months and budget redistribution was needed!

Secondment Activity 2006Secondment Activity 2006

AQUACHEM Young ResearchersAQUACHEM Young Researchers

N. Reddig YoK HUJI 07-24/2/2006 Electrochemistry and ESI-MS

W. Wojtkow UD UAL 18/4-18/5/2006 Study of catalytic applications of new water soluble ruthenium complexes

C. Dinoi CNRSLCC/b HUJI 1/7-1/8/2006 Electrochemical and CV studies on Cp*Mo and Cp*W species

P. Servin CNRSLCC/a IST 17/6-16/7/2006 Grafting of scorpionates on dendrimers

P. Sgarbossa IST UAL 1-12/8/2006 Synthesis of amino acids derivatives of diphenylphosphine

P. Servin CNRSLCC/a UAL 11/11-10/12/2006 Synthesis of P,N dendritic ligands

M. Tristany CNRSLCC/a UD 12/11-10/12/2006 Attempted hydrogenation of liposomes with dendritic catalysts

I. Mallqui CNR UAL 1/12/06-31/1/2007 Synthesis of modified Cp ligands

AQUACHEMAQUACHEM Scientific ObjectivesScientific Objectives Objective 1: The design, synthesis and characterization of new hydrosoluble ligandsnew hydrosoluble ligands

The study of their co-co-ordinationordination chemistry chemistry with metals of catalytic relevance

Objective 2: The design, synthesis and characterization of organometallic compounds with organometallic compounds with aqua, hydroxo, and oxo ligandsaqua, hydroxo, and oxo ligands

Objective 3: Substrate activation and stoichiometric reactivitystoichiometric reactivity. Activation of inorganic substrates such as water, dioxygen, dihydrogen, carbon and sulphur oxides, bicarbonate and carbonate, phosphorus, organic substrates (alkynes, alkenes, alcohols, thiols, nitriles,) etc. Activation of C-F, C-C and C-Heteroelement bonds

Objective 4: Physico-chemical studies of complex-solvent interactionscomplex-solvent interactions

Objective 5: The development or improvement of analytical instrumentationanalytical instrumentation

Objective 6: Theoretical studiesTheoretical studies, by ab initio and/or density functional methods, in parallel with the experimental studies

Objective 7: Catalytic studiesCatalytic studies in aqueous or biphasic media at different pH

Objective 8: Electrocatalytic studiesElectrocatalytic studies in aqueous/biphasic media

Objective 9: Photochemistry and photocatalysisPhotochemistry and photocatalysis in aqueous/biphasic media including solar-induced reactions. ?

AQUACHEMAQUACHEM TASKSTASKS

Task 1:

Task 2:

Task 3:

Task 4:

Task 5:

Task 6:

Hydrosoluble ligands and their complexesHydrosoluble ligands and their complexes

High oxidation state organometallic aqua ionsHigh oxidation state organometallic aqua ions

Solvent-complex interactionsSolvent-complex interactions

Catalysis, photocatalysis and electrocatalysis in Catalysis, photocatalysis and electrocatalysis in water and biphasic mediawater and biphasic media

Speciation studiesSpeciation studies

Substrate activation and mechanistic studiesSubstrate activation and mechanistic studies

17

Scientific Scientific Management/Training Management/Training

24 months A working prototype of an on-line

capillary photoreactor coupled on line

to an electrospray mass spectrometer

(T4,T5)Full thermodynamics of solvent-

complex interaction for one catalytically

active complex (T3)At least two solar-induced processes

developed on the microscale reactor

(T6)

At least 181 person-months At least 15 months

of secondment activities

Major milestones left over (for 2004-2005)

Scientific Scientific Management/Training Management/Training

36 months At least 4 second generation hydrosoluble ligands (T1) OK?

At least 10 coordination compounds with the second generation ligands (T1,T2) OK?

In situ studies of the catalytic activity of one electrocatalyst with respect to several key reactants (T6) OK?

Mechanistic study of at least 5 stoichiometric and catalytic processes in water or biphasic systems (T5) OK?

At least one reaction promoted by solar energy studied by the solar flow reactor (T6) OK?

A working prototype of an on-line electrochemistry - electrospray mass spectrometer equipped with intermediate separation step (T4, T6) OK?

At least 12 submitted joint papers 11

At least 1 joint patent (all Tasks) OK

At least 285 person-months 231

At least 23 months of secondment activities 14

Language courses attended OK

3rd-year Network meeting OK

At least 12 presentations of joint results by the trained researchers at other international meetings: 7/13

Major milestones for years 2004-2006 (as from Annex I)

Joint PublicationsJoint Publications

AQUACHEM Collaboration networkAQUACHEM Collaboration network

Annex I: At least 12 submitted joint papers

[A1] (CNR-UAL) Organometallics 2004, 23, 2020 (Article)

[A2] (CNR-UAL) J. Mol. Catal. A: Chem. 2004, 224, 61 (Article)

[A3] (CNRSLCC/b-IST) Organometallics 2005, 24, 2582-2589. (Article)

[A4] (UAL-CNR) Angew. Chem. Int. Ed. 2005, 44, 2568 (Communication)

[A5] (UD-UAB) Organometallics 2006, 25, 862-872 (Article)

[A6] (UAL-CNR) Inorg. Chem. 2006, 45, 1289 - 1298 (Article)

[A7] (INEOS-UAB) Inorg. Chem. 2006, 45, 3086-3096 (Article)

[A8] (UAB-UD) Organometallics 2006, 25, 5010 - 5023. (Article)

[A9] (INEOS-UAB) J. Am. Chem. Soc. 2006, 128, 3486-3487

(Communication)  

[A10] (HUJI-CNR-UAL) J. Electrochem Soc. 2007, 154, F7-F15 (Article)

[A11] (CNRSLCC/a-CNR) Tetrahedron Lett. 2007, 48, 579-583 (Article)

AQUACHEM AQUACHEM Collaboration Network 2005Collaboration Network 2005

Joo

van Eldik

Shubina

Romerosa

Pombeiro

PoliPeruzzini

Perutz

Caminade

Lev/Gun

Lledos

Administrative and financial detailsAdministrative and financial detailsCost declarations – old Form CCost declarations – old Form C

Activities carried out by the researchers Activities of the host

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Direct costs

21074,24 1988,25 0 0 0 0 0 534,94 23597,43

Of which subcontrac

ting 0 0 0 0

Indirect costs

4041,32

Adjustments to previous period(s)

0 0 0 0 0 0 0 0 0

Total costs

0 0 0 0 0 0 0 0 27638,75

Administrative and financial details 2007Administrative and financial details 2007

“The procedure for submission requires that each scientist in charge fills in form C directly into

SESAM. This SESAM form C report completely replaces the Excel based Form C – Model of

Financial Statement per Activity for Marie Curie Actions (multi-contractor version) which should

no longer be sent by mail to the EC. Once the report has been submitted in SESAM by the

scientist in charge, the coordinator of the Network will be able to access it via SESAM. However,

please note that there is no automatic notification about submission of the reports. Therefore

each scientist in charge should alert the coordinator when this is done”

‘QUEST’ module:

main MenuStart Screen

FP6 IT System

FP6 IT System Training

Access Management module• Definition

The external user (Coordinator or Participant) can register himself as a new user for the QUEST reporting module

• Actions– Register as a new user

– Change password after confirmation e-mail

– Reset the password if password has been forgotten

– Update personal information

– Register participation as a new project Participant

FP6 IT System

Click on ACCESS MANAGEMENT menu:

Register as a new user (1)

Coordinator or Participant

registers himself

as a new user

FP6 IT System

Administrative and financial detailsAdministrative and financial detailsCost structureCost structure

Costs related to the recruited researcher

A Living Allowance: Application of reference ratesB Travel allowance: Based upon the distance between the

location of origin and the contractor’s premisesC Mobility allowance: 500 or 800€ (depending on family

situation at the time of appointment). D Career exploratory allowance: 2000 € (only for

appointments >1year)E Participation expenses of the researcher: Upon actual costs

(up to 400€/person-month) for participation in conferences, meetings, secondments, etc.

At least 65% of the Community contribution must be spent on cost categories A, B, C, D and E

Administrative and financial detailsAdministrative and financial detailsCost structureCost structure

Costs related to the host organisation

F Costs related to project: Participation expenses for members of contractors’ team to training and networking activities, consumables, maintenance of website, material exchange, subcontracts..…

EC prior agreement required for any travel to/from a third country

G Management costs: up to 7% of total costs

H Overheads: 10% of (direct costs – subcontracting)

I Other costs: if justified, durable equipment

(EC’s prior agreement: NOT APPLICABLE to our contract)

Administrative and financial detailsAdministrative and financial detailsFinancial reporting and paymentsFinancial reporting and payments

Payments (to the co-ordinator)

•Periodic Payments

within 45 days after approval of the within 45 days after approval of the respective reportsrespective reports

•Final payment

within 45 days after approval of the respective reports

Note: Only payments accompanied by an audit certificate are considered as final

Administrative and financial detailsAdministrative and financial details

BUDGET DIVISION (%)BUDGET DIVISION (%)

Budget division (Complete Project) (%)

CNR11%

CNRS23%

UD10%HUJI

9%

UAB9%

YoK8%

UEN10%

IST10%

UAL10%

INEOS0%

CNR 213884CNRS 419180UD 198904HUJI 175001UAB 179267YoK 156780UEN 184072IST 184789UAL 187116INEOS 0

Administrative and financial detailsAdministrative and financial details

1st year contribution 2nd year contribution 3rd year contribution 4th year contribution TotalCNR 51375,4 61292,4 42134,24 59081,98 213884,02

CNRS 90717,74 160210 133690,78 34561,11 419179,63UD 29386 72316 70134 27068 198904

HUJI 5760 46000 79423 43818 175001UAB 44458,1 81186,2 44276,1 9347,1 179267,5YoK 51536,5 89887 8368 6989 156780,5UEN 27346,93 43029,85 68374,33 45321,4 184072,51IST 43638,53 87733,68 43002,53 10415 184789,74UAL 16018,32 41644,28 80463,38 48990,7 187116,68

INEOS 0 0 0 0 0360237,52 683299,41 569866,36 285592,29 1898995,58

BUDGETBUDGET

1st year contribution 2nd year contribution 3rd year contribution 4th year contribution TotalCNR 51375,4 61292,4 42134,24 59081,98 213884,02

CNRS 90717,74 160210 133690,78 34561,11 419179,63UD 29386 72316 70134 27068 198904

HUJI 5760 46000 79423 43818 175001UAB 44458,1 81186,2 44276,1 9347,1 179267,5YoK 51536,5 89887 8368 6989 156780,5UEN 27346,93 43029,85 68374,33 45321,4 184072,51IST 43638,53 87733,68 43002,53 10415 184789,74UAL 16018,32 41644,28 80463,38 48990,7 187116,68

INEOS 0 0 0 0 0360237,52 683299,41 569866,36 285592,29 1898995,58

Prefinancing 1st year (A) 1st intermediate payment Contribution years 1 and 2 (A) Accepted costs year 1 Accepted costs year 265617,28 40420,03 106037,31 40169,73 50385,57

136658,19 71356,02 208014,21 26409,98 104402,0952435,20 33451,16 85886,36 0,00 26825,5123008,00 46461,16 69469,16 920,00 40629,0068040,96 26064,73 94105,69 11466,33 60364,7077184,00 20240,76 97424,76 22188,00 75302,5539089,48 40840,60 79930,08 18176,51 18066,9370004,30 29591,44 99595,74 12227,82 30555,6529472,37 64199,98 93672,35 28191,61 10498,45

0,00 0,00 0,00 0,00 0,00561509,78 372625,87 934135,65 159749,98 417030,45

Accepted costs years 1+2 (B) Unused budget (A - B)90555,30 15482,01

130812,07 77202,1426825,51 59060,8541549,00 27920,1671831,03 22274,6697490,55 -65,7936243,44 43686,6442783,47 56812,2738690,06 54982,29

0,00 0,00576780,43 357355,22

1st year contribution 2nd year contribution 3rd year contribution 4th year contribution TotalCNR 51375,4 61292,4 42134,24 59081,98 213884,02

CNRS 90717,74 160210 133690,78 34561,11 419179,63UD 29386 72316 70134 27068 198904

HUJI 5760 46000 79423 43818 175001UAB 44458,1 81186,2 44276,1 9347,1 179267,5YoK 51536,5 89887 8368 6989 156780,5UEN 27346,93 43029,85 68374,33 45321,4 184072,51IST 43638,53 87733,68 43002,53 10415 184789,74UAL 16018,32 41644,28 80463,38 48990,7 187116,68

INEOS 0 0 0 0 0360237,52 683299,41 569866,36 285592,29 1898995,58

BUDGETBUDGET

Payment after Total 2004/2006 prefinancing % of the total Redistribution final report (20%) 2006 budget after workshop 2006

42776,80 172977,31 66940,00 80,87 66740,0083835,93 335791,21 127777,00 80,11 127377,0039780,80 159322,36 73436,00 80,10 73236,0035000,20 141134,16 71665,00 80,65 71465,0035853,50 144265,69 50160,00 80,48 51960,0031356,10 125914,76 28490,00 80,31 28290,0036814,50 149058,08 69128,00 80,98 68928,0036957,95 148263,74 48668,00 80,23 48468,0037423,34 150839,35 57167,00 80,61 56967,00

0,00 0,00 0,00 0,00 0,00379799,12 1527566,65 593431,00 80,44 593431,00

1st year contribution 2nd year contribution 3rd year contribution 4th year contribution TotalCNR 51375,4 61292,4 42134,24 59081,98 213884,02

CNRS 90717,74 160210 133690,78 34561,11 419179,63UD 29386 72316 70134 27068 198904

HUJI 5760 46000 79423 43818 175001UAB 44458,1 81186,2 44276,1 9347,1 179267,5YoK 51536,5 89887 8368 6989 156780,5UEN 27346,93 43029,85 68374,33 45321,4 184072,51IST 43638,53 87733,68 43002,53 10415 184789,74UAL 16018,32 41644,28 80463,38 48990,7 187116,68

INEOS 0 0 0 0 0360237,52 683299,41 569866,36 285592,29 1898995,58

BUDGETBUDGET

Redistribution Money to complete prefinancing 2007 Final payment 2008after workshop 2006 the budget (to spend)

66740,00 40906,71 -1870,09 42776,80 CNR127377,00 83388,42 -447,51 83835,93 CNRS73236,00 39581,64 -199,16 39780,80 UD71465,00 33866,84 -1133,36 35000,20 HUJI51960,00 35001,81 -851,69 35853,50 UAB28290,00 30865,74 -490,36 31356,10 YoK68928,00 35014,43 -1800,07 36814,50 UEN48468,00 36526,00 -431,94 36957,95 IST56967,00 36277,33 -1146,00 37423,34 UAL

0,00 0,00 0,00 0,00 INEOS593431,00 371428,93 -8370,19 379799,12

This you shouldspend in 2007

This you will receive at

the end of 2007

This you will receive after

report approval

This is whatyou just received

YS Questionnaire

To be filled in online by each YS upon ending the appointment

ConclusionsConclusions

• Excellent training for young scientistsExcellent training for young scientists

• Improved collaborations between partnersImproved collaborations between partners

• Good publication record (11 published joint papers), Good publication record (11 published joint papers),

• The secondment program has started and is runningThe secondment program has started and is running

• Good participation of ER/ESR at international meetings, Good participation of ER/ESR at international meetings,

• Active collaboration with other networks (COST, MC-RTN)Active collaboration with other networks (COST, MC-RTN)

• All positions filled in and schedule will be respected before end of contractAll positions filled in and schedule will be respected before end of contract

• Significant scientific results in most research objectivesSignificant scientific results in most research objectives

• No contract revision was necessary until the 3No contract revision was necessary until the 3rdrd year meeting year meeting • redistribution of person months between partners was needed.redistribution of person months between partners was needed.• a small budget distribution revision is necessary a small budget distribution revision is necessary

SPEAK UP YOU LADSSPEAK UP YOU LADS

BUT TO IMPROVE WITH COORDINATORsBUT TO IMPROVE WITH COORDINATORs

can do better for 2007?can do better for 2007?

BUT NEEDS TO BE ON SCHEDULE! BUT NEEDS TO BE ON SCHEDULE!

needs more joint presentations!needs more joint presentations!

EXCEPT SOLAREXCEPT SOLAR

AQUACHEMStarting date

01/2004

02/2004 AQUACHEMKick-off meeting+ COST D29 meeting

AQUACHEM1° year meeting

02/2005 12/2005AQUACHEMMidTerm Review+ AQUACHEM WORKSHOP+ COST D29 Meeting

2004 2005 2006

2006

2007 2008

AQUACHEMThe end

12/2007

AQUACHEM3° year meeting

AQUACHEMFinal meeting

Network MeetingsNetwork Meetings