Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene

Simple item page
dc.contributor.authorCasares, Raquel
dc.contributor.authorMartínez-Pinel, Álvaro
dc.contributor.authorRodríguez-González, Sandra
dc.contributor.authorMárquez, Irene
dc.contributor.authorLezama, Luis
dc.contributor.author González, Maria Teresa
dc.contributor.authorLeary, Edmund
dc.contributor.authorBlanco, Víctor
dc.contributor.authorFallaque, Joel
dc.contributor.authorDíaz Blanco, Cristina
dc.contributor.authorMartín, Fernando
dc.contributor.authorCuerva, Juan
dc.contributor.authorMillán, Alba
dc.date.accessioned2023-12-04T13:19:27Z
dc.date.available2023-12-04T13:19:27Z
dc.date.issued2022
dc.description.abstractA direct, efficient and versatile strategy for the modulation of optoelectronic and magnetic properties of indeno[1,2-b]fluorene has been developed. 4-Substituted-2,6-dimethylphenyl acetylene groups placed in the apical carbon of the five-membered rings lead to redshifted absorption maxima (lmax rangin from 600–700 nm) and considerable narrowing of the HOMO–LUMO energy gap (down to 1.5 eV). Experimental and theoretical data show an increase in the diradical character (y) and a decrease of the singlet-triplet energy gap. Moreover, we have investigated the single-molecule conductance of the antiaromatic indeno[1,2-b]fluorene for the first time by including thiomethyl (-SMe) anchor groups on the phenylacetylene moiety. Conductance values one order of magnitude higher than those of a reference linear 3-ring para-phenylene ethylene have been found, despite the longer length of the S-to-S molecular junction. First principles transport calculations support this high conductance value.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.sponsorshipEuropean Commission
dc.description.sponsorshipJunta de Andalucía
dc.description.sponsorshipComunidad de Madrid
dc.description.sponsorshipMinisterio de Universidades (España)
dc.description.statuspub
dc.identifier.citationR. Casares et al. Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene. J. Mater. Chem. C, 2022,10, 11775-11782
dc.identifier.doi10.1039/d2tc02475f
dc.identifier.essn2050-7534
dc.identifier.issn2050-7526
dc.identifier.officialurlhttps://doi.org/10.1039/d2tc02475f
dc.identifier.urihttps://hdl.handle.net/20.500.14352/91064
dc.journal.titleJournal of Materials Chemistry C
dc.language.isoeng
dc.page.final11782
dc.page.initial11775
dc.publisherRoyal Society of Chemistry
dc.relation.projectID10.13039/5011000- 11033
dc.relation.projectIDPGC2018-101873- A-I00
dc.relation.projectIDA-FQM-221-UGR18
dc.relation.projectIDPID2019-106732GB-I00
dc.relation.projectIDPID2019-105458RBI00
dc.relation.projectIDSEV-2016-0686
dc.relation.projectIDCEX2018- 000805-M
dc.relation.projectIDPRE2018-083406
dc.relation.projectIDFPU19/03751)
dc.relation.projectIDPTA2017-13681-I
dc.relation.projectID2019-T1/IND-16384
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordSingle-molecule conductance
dc.subject.keywordIndenofluorene
dc.subject.keywordAntiaromaticity
dc.subject.keywordDFT+sigma
dc.subject.keywordBreak-junction
dc.subject.ucmQuímica física (Química)
dc.titleEngineering the HOMO–LUMO gap of indeno[1,2b]fluorene
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number10
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
Download
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Engineering_the_HOMO–LUMO_gap.pdf
Size:
1.24 MB
Format:
Adobe Portable Document Format
downoload Download
Collections
Artículos