Livrables
Preliminary results pertaining to crop growth under various conditions
Synthesis (preliminary results)Preliminary data pertaining to synthesis and production of a range of SM, DPP and PhyC analogues, all in >100 mg quantities (D1.1).
Toxicity studies 1Task 43 Selected compounds will be subjected first to in silico computational analysis for possible metabolic byproducts generated by plants or microorganisms Task 42 will provide information about photochemical byproducts All resulting molecules will be screened for possible human toxicity using appropriate QSAR models readacross software and experimental approaches Endpoints addressed will comprise ADME cytotoxicity genotoxicity carcinogenicity as well as allergenic and phototoxic potential Suspected toxins will then be selected for OECD guidelinecompliant in vitro analysis for genotoxicity Ames test micronucleus assay and phototoxicity 3T3 phototoxicity assay BfR
Assessing plants exposed to low temperature and high UV-BTask 5.1: A range of commercially-important plant traits (photosynthetic performance, leaf area, biomass, pigment content, flowering time and seed yield) will be assessed following SM application to lower temperature (16oC to 4oC) and medium to high dose UV-B treatments (3-10 µmol m-2 s-1), both in isolation and in combination. [UB] As these compounds may affect the plant’s heat and drought stress tolerance at warmer temperatures, this will be analysed too. [UA-SILS] The model species Arabidopsis thaliana and tobacco will be tested alongside selected horticultural crops and cereals such as barley (as a fast monocot) and pepper (which is particularly sensitive to abiotic stresses). [PRB] Molecular mechanisms underlying these responses will be investigated via analysis of key transcripts, proteins and lipid second messengers.
Spectroscopy (preliminary results)Preliminary results pertaining to the spectroscopy
Model for nonadiabatic relaxation of prototypical SMs/DPPs/PhyCs in the complex environment (water + cellulose)Task 33 The nonadiabatic relaxation models in Task 33 will determine how the photon energy is converted into ground state vibrational energy heat and how possible chemical functionalisations will aid retention of excess vibrational energy near the cellulose wall This part of the project will require constant interaction with WP2 and WP4 AMU
Theory and computation (preliminary results)Preliminary results pertaining to theory and computation
1D dynamical studies in the gas-phase, solution-phase and thin-filmsTask 22 1D dynamics studies will capture in real time the evolving dynamics and photoprotection mechanisms operating in these molecules on an ultrafast timescale Gasphase femtosecond laser spectroscopic studies will unravel the photon conversion dynamics of accessible excited states of isolated SMsDPPsPhyCs and oligomers UW Solutionphase studies using femtosecond transient electronic and transient vibrational absorption spectroscopy will investigate in detail how the solvent influences the evolution of the excited state and the quantum yield for heat generation UB UW Thinfilm TF studies on SMDPPPhyC solutions sprayed onto thin transparent membranes will mimic as close to realistic conditions as possible We will then repeat the protocol used for the solutionphase studies to investigate how the excited state dynamics are affected by incorporating the molecules on a thinfilm UB UW but also employ UV pumpTHz probe studies to elucidate how the solid interface perturbs both the excited and ground state dynamics UW
Frequency resolved measurementsTask 21 Frequency resolved laser spectroscopic studies on isolated and solvent clustered photon converters will be assessed against the different functionalities to establish spectroscopic properties structural and electronic responses and decay pathways to longlived electronic states UAHIMS Structural characterisation of photoproducts formed under gasphase ie isolated molecule conditions will be explored by IR ion spectroscopy methods thereby providing the necessary insights into the fundamental photochemistry of the compounds of interest RU
Synthesis and production of a range of SM, DPP and PhyC analogues, all in >100 mg quantitiesA range of synthetic procedures will be developed along with established routes to produce a library of natureinspired SM DPP analogues with functional moieties positioned at various locations along the rings see Fig 2C in addition to the synthesis of oligomeric SMs APT Likewise PhyCs synthesis bacterial expression or extraction will be utilised UASILS Particular attention will be paid to ensure that these molecules are watersoluble Results obtained from WPs24 will allow us to determine structureactivity relationships and identify the key structural features responsible for the activities eg absorptionfluorescence characteristics UW photodegradation products APT BfR UAHIMS enabling further design improvements to the most promising candidates Having identified the most active candidates which correspondingly adhere best to surfaces such as cellulose and polydimethylacrylamide PDMA we will seek to optimise their synthetic pathways to provide green and industryrelevant processes eg biocatalytic pathways
Assessing energy cost savingsTask 5.3: Assessing energy costs savings. Greenhouse heating helps plants grow faster and protects plants from chilling and frost damage. Costs can quickly escalate. A comparison between an electrically heated greenhouse and our photon-to-molecule heaters will be undertaken at both locations. [UB, UA-SILS]
Model for internal vibrational relaxation (IVR) of candidate SMs/DPPs/PhyCs in the complex environmentTask 33 The nonadiabatic relaxation models in Task 33 will determine how the photon energy is converted into ground state vibrational energy heat and how possible chemical functionalisations will aid retention of excess vibrational energy near the cellulose wall This part of the project will require constant interaction with WP2 and WP4 AMU
Upscale production of SMs, DPPs and PhyCs (from WPs2-4) that show greatest promise.A range of synthetic procedures will be developed along with established routes to produce a library of natureinspired SM DPP analogues with functional moieties positioned at various locations along the rings see Fig 2C in addition to the synthesis of oligomeric SMs APT Likewise PhyCs synthesis bacterial expression or extraction will be utilised UASILS Particular attention will be paid to ensure that these molecules are watersoluble Results obtained from WPs24 will allow us to determine structureactivity relationships and identify the key structural features responsible for the activities eg absorptionfluorescence characteristics UW photodegradation products APT BfR UAHIMS enabling further design improvements to the most promising candidates Having identified the most active candidates which correspondingly adhere best to surfaces such as cellulose and polydimethylacrylamide PDMA we will seek to optimise their synthetic pathways to provide green and industryrelevant processes eg biocatalytic pathways
Assessing FR exposed crop yield at high density and vegetational shadeTask 5.2: Enhancing crop performance at high density. Plants will be grown in dense canopies in the greenhouse and in custom built controlled environment cabinets simulating vegetational shade. Analysis of plant development, performance and fitness, together with molecular studies focussing on mechanism will be performed as in Task 5.1, now with application of DPPs/PhyCs and FR supplementation. [UB, UA-SILS]
Model for nonadiabatic relaxation of prototypical SMs/DPPs/PhyCs in the gas-phaseTask 32 Working in parallel with WP2 we will develop models for the nonadiabatic relaxation of the photon energy absorbed by the SMsDPPsPhyCs in the gasphase and in complex environments These calculations will be carried out through a twopronged strategy involving i static techniques for determining conical intersections excited state critical points and reaction pathways connecting them and ii nonadiabatic dynamics simulations AMU
2D dynamical studies in the solution-phase and thin-filmsTask 23 2D dynamics studies for which the requested Dazzler ultrafast pulse shaper will be essential will provide insights into branched nonradiative relaxation dynamics Furthermore these experiments will interrogate the target moleculebath coupling which will depend on the phase that the target species is encapsulated in eg solutionthinfilms providing insights into the rate of heat dissipation UB
Toxicity studies 2Task 4.4: By-product toxicity on plant physiology will be assessed by measuring photosynthesis and stomatal conductance, fresh- and dry weights, and abiotic-stress tolerance. Influence of potential toxins on disease resistance will be monitored using model plant-pathogen systems of Arabidopsis infected with Pseudomonas syringae (bacterial) or Hyaloperonospora arabidopsidis (fungal). [UA-SILS]
Analysis (preliminary results)Preliminary results pertaining to thermal imaging photostability and toxicity
Fundamental spectroscopic signatures of SM/DPP/PhyC analogues delivered according to the needs of WP1 and WP2Task 31 Electronic structure calculations will focus on SMsDPPsPhyCs in the gasphase and in complex environments water solution cellulosefilm These calculations will run in tandem with the experimental program specifically WP1 and WP2 and will be used to calculate characterise and predict the electronic spectra of SMDPPPhyC analogues AMU RU UAHIMS
Thermal imagingTask 4.1: Thermal imaging will provide us with insight into the extent of light-to-heat conversion using the latest heat measurement technology to ascertain parameters such as temperature gradients across the plant leaf following illumination within controlled growth chamber containing UV-A/B. [UB]
Analytical chemistryTask 42 Analysis of byproductstoxins using a unique combination of massspectrometry and tunable IR laser spectroscopy to assess the extent to which solar illumination can trigger byproduct release that could be toxic not just to the plant but also to the end user RU UAHIMS The ability to record IR spectra with selectivity of MS for analytical purposes is currently unique in the world and provides new opportunities to identify compounds in complex mixtures
Preparation of data management plan
Publications
Auteurs:
Jiayun Fan, Wim Roeterdink, Wybren Jan Buma
Publié dans:
Molecular Physics, Numéro 119/1-2, 2021, Page(s) e1825850, ISSN 0026-8976
Éditeur:
Taylor & Francis
DOI:
10.1080/00268976.2020.1825850
Auteurs:
Abigail L. Whittock; Xuefei Ding; Xavier E. Ramirez Barker; Nazia Auckloo; Rebecca A. Sellers; Jack M. Woolley; Krishnan Tamareselvy; Marine Vincendet; Christophe Corre; Emma Pickwell-MacPherson; Vasilios G. Stavros
Publié dans:
Chemical Science, Numéro 14, 2023, Page(s) 6763, ISSN 2041-6539
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d3sc01875j
Auteurs:
Abiola, Temitope T.; Rioux, Benjamin; Sharanjit Johal; Mention, Matthieu M.; Brunissen, Fanny; Woolley, Jack M.; Allais, Florent; Stavros, Vasilios G.
Publié dans:
J. Phys. Chem. A, Numéro 126, 45, 2022, Page(s) 8388–8397, ISSN 1089-5639
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpca.2c05580
Auteurs:
Temitope T. Abiola; Nazia Auckloo; Jack M. Woolley; Christophe Corre; Stéphane Poigny; Vasilios G. Stavros
Publié dans:
Molecules; Volume 26; Numéro 24; Pages: 7631, Numéro 26(24), 2021, Page(s) 7631, ISSN 1420-3049
Éditeur:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules26247631
Auteurs:
Elizete Ventura, Silmar Andrade do Monte, Mariana T. do Casal, Max Pinheiro, Jr, Josene Maria Toldo and Mario Barbatti
Publié dans:
Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 15604-15604, ISSN 1463-9084
Éditeur:
RSC
DOI:
10.1039/d2cp00686c
Auteurs:
Konstantina M. Krokidi, Matthew A. P. Turner, Philip A. J. Pearcy, Vasilios G. Stavros
Publié dans:
Molecular Physics, Numéro 119/1-2, 2021, Page(s) e1811910, ISSN 0026-8976
Éditeur:
Taylor & Francis
DOI:
10.1080/00268976.2020.1811910
Auteurs:
Matthias J. A. Vink, John J. Schermer, Jonathan Martens, Wybren Jan Buma, Giel Berden, and Jos Oomens
Publié dans:
ACS Agricultural Science & Technology, Numéro 3 (2), 2023, Page(s) 171-180, ISSN 2692-1952
Éditeur:
American Chemical Society
DOI:
10.1021/acsagscitech.2c00279
Auteurs:
Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Patrick Balaguer, Florent Allais
Publié dans:
Molecules, Numéro 25/9, 2020, Page(s) 2178, ISSN 1420-3049
Éditeur:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules25092178
Auteurs:
Mariana T. do Casal; Josene M. Toldo; Mario Barbatti; Felix Plasser
Publié dans:
Chemical Science, Numéro 14, 2023, Page(s) 4012, ISSN 2041-6539
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d2sc06990c
Auteurs:
Temitope T. Abiola; Josene M. Toldo; Mariana T. do Casal; Amandine L. Flourat; Benjamin Rioux; Jack M. Woolley; Daniel Murdock; Florent Allais; Mario Barbatti; Vasilios G. Stavros
Publié dans:
Communications Chemistry, Numéro 5, 2022, Page(s) 1-9, ISSN 2399-3669
Éditeur:
Nature
DOI:
10.1038/s42004-022-00757-6
Auteurs:
Matthias J. A. Vink; Jimmy Alarcan; Jonathan Martens; Wybren Jan Buma; Albert Braeuning; Giel Berden; Jos Oomens
Publié dans:
Chemical Research in Toxicology, Numéro 37 (1), 2024, Page(s) 81-97, ISSN 0893-228X
Éditeur:
American Chemical Society
DOI:
10.1021/acs.chemrestox.3c00316
Auteurs:
Jiayun Fan, Wybren Jan Buma
Publié dans:
Journal of Physical Chemistry A, Numéro 127, 2023, Page(s) 1649-1655, ISSN 1089-5639
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpca.3c00202
Auteurs:
Temitope T. Abiola; Abigail L. Whittock; Vasilios G. Stavros
Publié dans:
Molecules, Numéro 25(17), 2020, Page(s) 3945, ISSN 1420-3049
Éditeur:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules25173945
Auteurs:
Daniel W. Polak; Mariana T. do Casal; Josene M. Toldo; Xiantao Hu; Giordano Amoruso; Olivia Pomeranc; Martin Heeney; Mario Barbatti; Michael N. R. Ashfold; Thomas A. A. Oliver
Publié dans:
Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 20138-20151, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d2cp03238d
Auteurs:
Mariana T. do Casal, Josene M. Toldo, Max Pinheiro Jr, Mario Barbatti
Publié dans:
Open Research Europe, Numéro 1, 2021, Page(s) 49, ISSN 2732-5121
Éditeur:
European Commission
DOI:
10.12688/openreseurope.13624.1
Auteurs:
Cowden, Adam M.; Losantos, Raúl; Whittock, Abigail L.; Peñín, Beatriz; Sampedro, Diego; Stavros, Vasilios G.; 0000-0003-2695-6345; 0000-0001-5207-654X; 0000-0003-4924-2628; 0000-0003-2772-6453; 0000-0002-6828-958X
Publié dans:
Photochemistry and Photobiology, Numéro 00, 2023, Page(s) 1-16, ISSN 0031-8655
Éditeur:
American Society for Photobiology
DOI:
10.1111/php.13823
Auteurs:
Jiayun Fan; Laura Finazzi; Wybren Jan Buma
Publié dans:
Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 3984-3993, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/D1CP05958K
Auteurs:
Matthias J.A. Vink, Fred A.M.G. van Geenen, Giel Berden, Timothy J. C. O’Riordan, Peter W.A. Howe, Jos Oomens, Simon J. Perry, and Jonathan Martens
Publié dans:
Environmental Science & Technology, Numéro 56, 2022, Page(s) 15563-15572, ISSN 0013-936X
Éditeur:
American Chemical Society
DOI:
10.1021/acs.est.2c03210
Auteurs:
Ana González Moreno; Jack M. Woolley; Eva Domínguez; Abel de Cózar; Antonio Heredia; Vasilios G. Stavros
Publié dans:
Physical Chemistry Chemical Physics, Numéro 25, 2023, Page(s) 12791, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d3cp00630a
Auteurs:
Matthieu Mention, Amandine Lea Flourat, Cedric Peyrot, Florent Allais
Publié dans:
Green Chemistry, 2020, ISSN 1463-9262
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d0gc00122h
Auteurs:
Benjamin Rioux, Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Florent Allais
Publié dans:
Antioxidants, Numéro 9/4, 2020, Page(s) 331, ISSN 2076-3921
Éditeur:
MDPI
DOI:
10.3390/antiox9040331
Auteurs:
Lewis A. Baker, Michael Staniforth, Amandine L. Flourat, Florent Allais, Vasilios G. Stavros
Publié dans:
ChemPhysChem, 2020, ISSN 1439-4235
Éditeur:
John Wiley & Sons Ltd.
DOI:
10.1002/cphc.202000429
Auteurs:
Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene M. Toldo, Mario Barbatti
Publié dans:
Journal of Molecular Modeling, Numéro 26/5, 2020, Page(s) 107, ISSN 1610-2940
Éditeur:
Springer Verlag
DOI:
10.1007/s00894-020-04355-y
Auteurs:
Michael D. Horbury, Matthew A. P. Turner, Jack S. Peters, Matthieu Mention, Amandine L. Flourat, Nicholas D. M. Hine, Florent Allais, Vasilios G. Stavros
Publié dans:
Frontiers in Chemistry, Numéro 8, 2020, Page(s) 633, ISSN 2296-2646
Éditeur:
Frontiers
DOI:
10.3389/fchem.2020.00633
Auteurs:
Emily L. Holt, Konstantina M. Krokidi, Matthew A. P. Turner, Piyush Mishra, Timothy S. Zwier, Natércia d. N. Rodrigues, Vasilios G. Stavros
Publié dans:
Physical Chemistry Chemical Physics, Numéro 22/27, 2020, Page(s) 15509-15519, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d0cp02610g
Auteurs:
Mario Barbatti
Publié dans:
Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jctc.0c00501
Auteurs:
Benjamin Rioux, Jeanne Combes, Jack M. Woolley, Natércia d. N. Rodrigues, Matthieu M. Mention, Vasilios G. Stavros and Florent Allais
Publié dans:
Frontiers in Chemistry, Numéro 10, 2022, Page(s) 730, ISSN 2296-2646
Éditeur:
Frontiers Media S.A
DOI:
10.3389/fchem.2022.886367
Auteurs:
Natércia d. N. Rodrigues, Jack M. Woolley, Konstantina M. Krokidi, Maria A. Tesa-Serrate, Matthew A. P. Turner, Nicholas D. M. Hine, Vasilios G. Stavros
Publié dans:
Physical Chemistry Chemical Physics, Numéro 23/40, 2021, Page(s) 23242-23255, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d1cp03759e
Auteurs:
Josene M. Toldo, Mariana T. do Casal, Mario Barbatti
Publié dans:
The Journal of Physical Chemistry A, Numéro 125/25, 2021, Page(s) 5499-5508, ISSN 1089-5639
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpca.1c03315
Auteurs:
Jack M. Woolley, Raúl Losantos, Diego Sampedro, Vasilios G. Stavros
Publié dans:
Physical Chemistry Chemical Physics, Numéro 22/43, 2020, Page(s) 25390-25395, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d0cp04940a
Auteurs:
Temitope T. Abiola, Natércia d. N. Rodrigues, Casey Ho, Daniel J. L. Coxon, Michael D. Horbury, Josene M. Toldo, Mariana T. do Casal, Benjamin Rioux, Cédric Peyrot, Matthieu M. Mention, Patrick Balaguer, Mario Barbatti, Florent Allais, Vasilios G. Stavros
Publié dans:
The Journal of Physical Chemistry Letters, Numéro 12/1, 2021, Page(s) 337-344, ISSN 1948-7185
Éditeur:
American Chemical Society
DOI:
10.1021/acs.jpclett.0c03004
Auteurs:
Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Florent Allais
Publié dans:
Antioxidants, Numéro 9/9, 2020, Page(s) 782, ISSN 2076-3921
Éditeur:
MDPI
DOI:
10.3390/antiox9090782
Auteurs:
Temitope T. Abiola, Florent Allais, Vasilios Stavros, Mario Barbatti, Albert Braeuning, Wybren Jan Buma, Matthieu M Mention, Cedric Peyrot, Mariana T. do Casal, Daniel J. L. Coxon, Michael N R Ashfold, Jack Matthew Woolley, Matthew Turner, Jimmy Alarcan, Benjamin Rioux, Josene M. Toldo
Publié dans:
Chemical Science, 2021, ISSN 2041-6520
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d1sc05077j
Auteurs:
Josene M. Toldo; Mariana T. do Casal; Elizete Ventura; Silmar A. do Monte; Mario Barbatti
Publié dans:
https://hal.science/hal-04029466, Numéro 25, 2023, Page(s) 8293, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d3cp00247k
Auteurs:
Jiayun Fan; Wybren Jan Buma
Publié dans:
Photochemical and Photobiological Sciences, Numéro 10, 2023, ISSN 1474-905X
Éditeur:
Royal Society of Chemistry
DOI:
10.1007/s43630-023-00481-7
Auteurs:
Mariana Telles do Casal; Mario Barbatti; Felix Plasser; Josene M. Toldo
Publié dans:
Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 23279-23288, ISSN 1463-9076
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d2cp03533b
Auteurs:
Elizete Ventura; Silmar Andrade do Monte; Mariana T. do Casal; Max Pinheiro; Josene Maria Toldo; Mario Barbatti
Publié dans:
Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 15604, ISSN 1463-9084
Éditeur:
Royal Society of Chemistry
DOI:
10.1039/d2cp90104h
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