RT Journal Article
T1 Engineering the HOMO–LUMO gap of indeno[1,2b]fluorene
A1 Casares, Raquel
A1 Martínez-Pinel, Álvaro
A1 Rodríguez-González, Sandra
A1 Márquez, Irene
A1 Lezama, Luis
A1 González, Maria Teresa
A1 Leary, Edmund
A1 Blanco, Víctor
A1 Fallaque, Joel
A1 Díaz Blanco, Cristina
A1 Martín, Fernando
A1 Cuerva, Juan
A1 Millán, Alba
AB 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.
PB Royal Society of Chemistry
SN 2050-7526
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/91064
UL https://hdl.handle.net/20.500.14352/91064
LA eng
NO R. Casares et al. Engineering the HOMO–LUMO gap of indeno[1,2-b]fluorene. J. Mater. Chem. C, 2022,10, 11775-11782
NO Ministerio de Ciencia e Innovación (España)
NO European Commission
NO Junta de Andalucía
NO Comunidad de Madrid
NO Ministerio de Universidades (España)
DS Docta Complutense
RD 1 sept 2024