Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene
dc.contributor.author | Casares, Raquel | |
dc.contributor.author | Martínez-Pinel, Álvaro | |
dc.contributor.author | Rodríguez-González, Sandra | |
dc.contributor.author | Márquez, Irene | |
dc.contributor.author | Lezama, Luis | |
dc.contributor.author | González, Maria Teresa | |
dc.contributor.author | Leary, Edmund | |
dc.contributor.author | Blanco, Víctor | |
dc.contributor.author | Fallaque, Joel | |
dc.contributor.author | Díaz Blanco, Cristina | |
dc.contributor.author | Martín, Fernando | |
dc.contributor.author | Cuerva, Juan | |
dc.contributor.author | Millán, Alba | |
dc.date.accessioned | 2023-12-04T13:19:27Z | |
dc.date.available | 2023-12-04T13:19:27Z | |
dc.date.issued | 2022 | |
dc.description.abstract | A 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.department | Depto. de Química Física | |
dc.description.faculty | Fac. de Ciencias Químicas | |
dc.description.refereed | TRUE | |
dc.description.sponsorship | Ministerio de Ciencia e Innovación (España) | |
dc.description.sponsorship | European Commission | |
dc.description.sponsorship | Junta de Andalucía | |
dc.description.sponsorship | Comunidad de Madrid | |
dc.description.sponsorship | Ministerio de Universidades (España) | |
dc.description.status | pub | |
dc.identifier.citation | R. Casares et al. Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene. J. Mater. Chem. C, 2022,10, 11775-11782 | |
dc.identifier.doi | 10.1039/d2tc02475f | |
dc.identifier.essn | 2050-7534 | |
dc.identifier.issn | 2050-7526 | |
dc.identifier.officialurl | https://doi.org/10.1039/d2tc02475f | |
dc.identifier.uri | https://hdl.handle.net/20.500.14352/91064 | |
dc.journal.title | Journal of Materials Chemistry C | |
dc.language.iso | eng | |
dc.page.final | 11782 | |
dc.page.initial | 11775 | |
dc.publisher | Royal Society of Chemistry | |
dc.relation.projectID | 10.13039/5011000- 11033 | |
dc.relation.projectID | PGC2018-101873- A-I00 | |
dc.relation.projectID | A-FQM-221-UGR18 | |
dc.relation.projectID | PID2019-106732GB-I00 | |
dc.relation.projectID | PID2019-105458RBI00 | |
dc.relation.projectID | SEV-2016-0686 | |
dc.relation.projectID | CEX2018- 000805-M | |
dc.relation.projectID | PRE2018-083406 | |
dc.relation.projectID | FPU19/03751) | |
dc.relation.projectID | PTA2017-13681-I | |
dc.relation.projectID | 2019-T1/IND-16384 | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | en |
dc.rights.accessRights | open access | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.subject.cdu | 544 | |
dc.subject.keyword | Single-molecule conductance | |
dc.subject.keyword | Indenofluorene | |
dc.subject.keyword | Antiaromaticity | |
dc.subject.keyword | DFT+sigma | |
dc.subject.keyword | Break-junction | |
dc.subject.ucm | Química física (Química) | |
dc.title | Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene | |
dc.type | journal article | |
dc.type.hasVersion | VoR | |
dc.volume.number | 10 | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 340a9e67-3487-41f5-a6e1-fbd2be739b26 | |
relation.isAuthorOfPublication.latestForDiscovery | 340a9e67-3487-41f5-a6e1-fbd2be739b26 |
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