Casares, RaquelRodríguez González, SandraMartínez Pinel, ÁlvaroMárquez, Irene R.González, M. TeresaDíaz Blanco, CristinaMartín, FernandoCuerva, Juan M.Leary, EdmundMillán, Alba2024-12-182024-12-182024-10-18Raquel Casares, Sandra Rodríguez-González, Álvaro Martínez-Pinel, Irene R. Márquez, M. Teresa González, Cristina Díaz, Fernando Martín, Juan M. Cuerva, Edmund Leary, and Alba Millán, J. Am. Chem. Soc., 146, 29977−29986 (2024)https://doi.org/10.1021/jacs.4c13551https://hdl.handle.net/20.500.14352/112926Organic diradicals are highly promising candidates as future components in molecular electronic and spintronic devices because of their low spin−orbit coupling. To advance toward final circuit realizations, a thorough knowledge of the behavior of diradicals within a single-molecule junction framework is imperative. In this work, we have measured for the first time the single-molecule conductance of a neutral open-shell diradical compound, a [2,1-b] isomer of indenofluorene (IF). Our results reveal that the conductance of the [2,1-b] isomer is about 1 order of magnitude higher than that of the corresponding closed-shell regioisomer [1,2-b] IF. This is significant, as it fundamentally demonstrates the possibility of forming stable single-molecule junctions using neutral diradical compounds which are also highly conducting. This opens up a new approach to the development of externally addressable spintronic devices operable at room temperatureengAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal articlehttps://pubs.acs.org/doi/10.1021/jacs.4c13551?ref=PDFhttps://pubs.acs.org/doi/10.1021/jacs.4c13551open access544Single-Molecule conductance OpenOpen- Shell DiradicalIndenofluorenesScanning tunneling break junctionDensity functional theoryNonequilibrium Green’s functionQuímica física (Química)2307 Química Física