2026-06-08T09:32:14Zhttps://docta.ucm.es/rest/oai/request
oai:docta.ucm.es:20.500.14352/910642024-07-22T23:58:13Zcom_20.500.14352_14col_20.500.14352_15
Docta Complutense author Casares, Raquel author Martínez-Pinel, Álvaro author Rodríguez-González, Sandra author Márquez, Irene author Lezama, Luis author González, Maria Teresa author Leary, Edmund author Blanco, Víctor author Fallaque, Joel author Díaz Blanco, Cristina author Martín, Fernando author Cuerva, Juan author Millán, Alba 2023-12-04T13:19:27Z 2023-12-04T13:19:27Z 2022 R. Casares et al. Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene. J. Mater. Chem. C, 2022,10, 11775-11782 2050-7526 10.1039/d2tc02475f https://hdl.handle.net/20.500.14352/91064 2050-7534 https://doi.org/10.1039/d2tc02475f 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. eng Attribution-NonCommercial-NoDerivatives 4.0 International Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene journal article 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URL https://docta.ucm.es/bitstreams/21ac49a7-35ef-4447-a091-fd8cf7bd7ee9/download File MD5 a8605e1476e23b4432a866ae6bace13b 1298496 application/pdf Engineering_the_HOMO–LUMO_gap.pdf