Excited state processes in supramolecular complexes of cyclic dibenzopyrrolopyrroles isomers with C60 fullerene
dc.contributor.author
dc.date.accessioned
2023-05-05T10:20:15Z
dc.date.available
2023-05-05T10:20:15Z
dc.date.issued
2023-06-22
dc.identifier.issn
0947-6539
dc.identifier.uri
dc.description.abstract
An approach to modulating the properties of carbon nanorings by incorporating pyrrolo[3,2-b]pyrrole units is of particular interest due to the combined effect of heteroatom and antiaromatic character on electronic properties. The inclusion of units other than phenylene leads to the formation of stereoisomers. In this work, we computationally study how the spatial orientation of monomeric units in the ring affects the properties of cyclic dibenzopyrrolo[3,2-b]pyrroles and their complexes with C60 fullerene. For [4]PP and [4]DHPP, the most symmetrical AAAA isomer is the most stable and forms stronger interactions with fullerene than the isomers where one or two monomeric units are flipped, mostly due to less Pauli repulsion. p-Electron delocalization in the monomeric unit is crucial for directing the electron transfer (from or to nanoring). The energy of charge transfer excited states depends on the HOMO-LUMO gap, which varies from one stereoisomer to another only for [4]DHPP⊃C60 with aromatic 1,4-dihydropyrrolo[3,2-b]pyrrole units. The rates of electron transfer and charge recombination reactions are relatively weakly dependent of the spatial isomerism of nanorings
dc.description.sponsorship
Open Access funding provided thanks to the CRUE-CSIC agreement with Wiley
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1002/chem.202300503
dc.relation.ispartof
Chemistry: a European Journal, 2023, vol. 29, núm. 35, p. e202300503
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Articles publicats (D-Q)
dc.rights
Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional
dc.rights.uri
dc.subject
dc.title
Excited state processes in supramolecular complexes of cyclic dibenzopyrrolopyrroles isomers with C60 fullerene
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
036919
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1521-3765