Deliverables
Preliminary data pertaining to synthesis and production of a range of SM, DPP and PhyC analogues, all in >100 mg quantities (D1.1).
Preliminary results pertaining to the spectroscopy
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
Preliminary results pertaining to theory and computation
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
Task 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
Preliminary results pertaining to thermal imaging photostability and toxicity
Preparation of data management plan
Searching for OpenAIRE data...
Publications
Author(s): Jiayun Fan, Wim Roeterdink, Wybren Jan Buma
Published in: Molecular Physics, 119/1-2, 2021, Page(s) e1825850, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1825850
Author(s): Elizete Ventura, Silmar Andrade do Monte, Mariana T. do Casal, Max Pinheiro, Jr, Josene Maria Toldo and Mario Barbatti
Published in: Physical Chemistry Chemical Physics, 24, 2022, Page(s) 15604-15604, ISSN 1463-9084
Publisher: RSC
DOI: 10.1039/d2cp00686c
Author(s): Konstantina M. Krokidi, Matthew A. P. Turner, Philip A. J. Pearcy, Vasilios G. Stavros
Published in: Molecular Physics, 119/1-2, 2021, Page(s) e1811910, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1811910
Author(s): Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Patrick Balaguer, Florent Allais
Published in: Molecules, 25/9, 2020, Page(s) 2178, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25092178
Author(s): Mariana T. do Casal, Josene M. Toldo, Max Pinheiro Jr, Mario Barbatti
Published in: Open Research Europe, 1, 2021, Page(s) 49, ISSN 2732-5121
Publisher: European Commission
DOI: 10.12688/openreseurope.13624.1
Author(s): Matthieu Mention, Amandine Lea Flourat, Cedric Peyrot, Florent Allais
Published in: Green Chemistry, 2020, ISSN 1463-9262
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0gc00122h
Author(s): Benjamin Rioux, Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Florent Allais
Published in: Antioxidants, 9/4, 2020, Page(s) 331, ISSN 2076-3921
Publisher: MDPI
DOI: 10.3390/antiox9040331
Author(s): Lewis A. Baker, Michael Staniforth, Amandine L. Flourat, Florent Allais, Vasilios G. Stavros
Published in: ChemPhysChem, 2020, ISSN 1439-4235
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.202000429
Author(s): Shuming Bai, Ritam Mansour, Ljiljana Stojanović, Josene M. Toldo, Mario Barbatti
Published in: Journal of Molecular Modeling, 26/5, 2020, Page(s) 107, ISSN 1610-2940
Publisher: Springer Verlag
DOI: 10.1007/s00894-020-04355-y
Author(s): Michael D. Horbury, Matthew A. P. Turner, Jack S. Peters, Matthieu Mention, Amandine L. Flourat, Nicholas D. M. Hine, Florent Allais, Vasilios G. Stavros
Published in: Frontiers in Chemistry, 8, 2020, Page(s) 633, ISSN 2296-2646
Publisher: Frontiers
DOI: 10.3389/fchem.2020.00633
Author(s): Emily L. Holt, Konstantina M. Krokidi, Matthew A. P. Turner, Piyush Mishra, Timothy S. Zwier, Natércia d. N. Rodrigues, Vasilios G. Stavros
Published in: Physical Chemistry Chemical Physics, 22/27, 2020, Page(s) 15509-15519, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp02610g
Author(s): Mario Barbatti
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00501
Author(s): Jiayun Fan; Laura Finazzi; Wybren Jan Buma
Published in: Physical Chemistry Chemical Physics, 24, 2022, Page(s) 3984-3993, ISSN 1463-9084
Publisher: RSC
DOI: 10.1039/d1cp05958k
Author(s): Benjamin Rioux, Jeanne Combes, Jack M. Woolley, Natércia d. N. Rodrigues, Matthieu M. Mention, Vasilios G. Stavros and Florent Allais
Published in: Frontiers in Chemistry, 10, 2022, Page(s) 730, ISSN 2296-2646
Publisher: Frontiers Media S.A
DOI: 10.3389/fchem.2022.886367
Author(s): 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
Published in: Physical Chemistry Chemical Physics, 23/40, 2021, Page(s) 23242-23255, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cp03759e
Author(s): Josene M. Toldo, Mariana T. do Casal, Mario Barbatti
Published in: The Journal of Physical Chemistry A, 125/25, 2021, Page(s) 5499-5508, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.1c03315
Author(s): Jack M. Woolley, Raúl Losantos, Diego Sampedro, Vasilios G. Stavros
Published in: Physical Chemistry Chemical Physics, 22/43, 2020, Page(s) 25390-25395, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp04940a
Author(s): 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
Published in: The Journal of Physical Chemistry Letters, 12/1, 2021, Page(s) 337-344, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c03004
Author(s): Cédric Peyrot, Matthieu M. Mention, Fanny Brunissen, Florent Allais
Published in: Antioxidants, 9/9, 2020, Page(s) 782, ISSN 2076-3921
Publisher: MDPI
DOI: 10.3390/antiox9090782
Author(s): 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
Published in: Chemical Science, 2021, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc05077j