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dc.contributor.authorCasares López, Raquel 
dc.contributor.authorMartínez Pinel, Álvaro 
dc.contributor.authorRodríguez Márquez, Irene
dc.contributor.authorBlanco Suárez, Víctor 
dc.contributor.authorCuerva Carvajal, Juan Manuel 
dc.contributor.authorMillán Delgado, Alba
dc.identifier.citationJ. Mater. Chem. C, 2022, 10, 11775. DOI: [10.1039/d2tc02475f]es_ES
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 ranging 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.es_ES
dc.description.sponsorshipERDF A way of making Europe PGC2018-101873-A-I00 FEDER/Junta de Andalucia-Consejeria de Economia y Conocimiento A-FQM-221-UGR18es_ES
dc.description.sponsorshipInstituto de Salud Carlos IIIes_ES
dc.description.sponsorshipSpanish Governmentes_ES
dc.description.sponsorshipEuropean Commission PID2019-106732GB-I00 PID2019-105458RB-I00 PRE2018-083406es_ES
dc.description.sponsorship'Severo Ochoa' Programme for Centers of Excellence in RD SEV-2016-0686es_ES
dc.description.sponsorship'Maria de Maeztu' Programme for Units of Excellence in RD CEX2018- 000805-Mes_ES
dc.description.sponsorshipMinisterio de Universidades FPU19/03751 MCIN/AEI PTA2017-13681-Ies_ES
dc.description.sponsorshipComunidad de Madrid 2019-T1/IND-16384es_ES
dc.description.sponsorshipEuropean Social Fund (ESF)es_ES
dc.publisherRoyal Society of Chemistryes_ES
dc.rightsAtribución-NoComercial 4.0 Internacional*
dc.titleEngineering the HOMO–LUMO gap of indeno[1,2- b]fluorenees_ES

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Atribución-NoComercial 4.0 Internacional
Except where otherwise noted, this item's license is described as Atribución-NoComercial 4.0 Internacional