Host-guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
dc.contributor.author
dc.date.accessioned
2024-03-04T08:55:38Z
dc.date.available
2024-03-04T08:55:38Z
dc.date.issued
2024-01-14
dc.identifier.issn
2050-7526
dc.identifier.uri
dc.description.abstract
The discovery of coordination-driven self-assembly has greatly expanded the field of organic macrocyclic compounds. This approach enables the construction of precise supramolecular complexes, known as metallacages, assembled from organic ligands coordinated with metal centers. Metallacages come in various sizes and shapes, making them capable of hosting guest molecules of different sizes. In this work, we report the ground and excited state properties of non-covalent complexes between various fullerenes (C60, C70, Sc3N@C80, Sc3CH@C80, and Sc4O3@C80) and Pt6PBI3 metallacage, composed of perylene bisimide units and organoplatinum nodes. These complexes exhibit thermodynamically favorable photoinduced charge transfer from endohedral metallofullerenes to metallacage that occurs within picoseconds. Among the systems considered, the Pt6PBI3⸧Sc3N@C80 complex stands out as the most promising candidate for use in photovoltaics due to its ability to fast charge separation and slow charge recombination
dc.description.sponsorship
We are grateful for financial support from the Spanish Ministerio de Ciencia e Innovación (Network RED2018-102815-T, project PID2020-113711GB-I00, and Juan de la Cierva contract IJC2019-039846-I to A.J.S.), the Catalan Conselleria de Recerca i Universitats of the Generalitat de Catalunya (project 2021SGR623) and the University of Girona (María Zambrano fellowship REQ2021_C_31 to O.A.S.). A. J. S. gratefully acknowledges Poland's high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH) for providing computer facilities and support within computational grants no. PLG/2022/016045 and PLG/2022/015981
dc.format.extent
11 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
PID2020-113711GB-I00
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Reproducció digital del document publicat a: https://doi.org/10.1039/D3TC03412G
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Journal of materials chemistry. C, 2024, vol. 12, núm. 2, p. 685-695
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Articles publicats (D-Q)
dc.rights
Reconeixement-NoComercial 4.0 Internacional
dc.rights.uri
dc.source
Stasyuk, Olga A. Solà i Puig, Miquel Stasyuk, Anton J. 2024 Host-guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation Journal of materials chemistry. C 12 2 685 695
dc.subject
dc.title
Host-guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
038324
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
2050-7534