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oai:riuma.uma.es:10630/264902026-02-03T11:36:19Zcom_10630_2254col_10630_37953

Cárdenas Valdivia, Abel Dai, Yasi Rambaldi, Filippo Barker, Joshua, E. Dressler, Justin J. Zhou, Zheng Zhu, Yikun Wei, Zheng Petrukhina, Marina A. Haley, Michael M. Casado-Cordón, Juan Negri, Fabrizia 2023-05-05T12:10:17Z 2023-05-05T12:10:17Z 2023 Cardenas Valdivia, Dai, Y., Rambaldi, F., Barker, J. E., Dressler, J. J., Zhou, Z., Zhu, Y., Wei, Z., Petrukhina, M. A., Haley, M. M., Negri, F., & Casado, J. (2023). Orbital Nature of Carboionic Monoradicals Made from Diradicals. Chemistry : a European Journal, e202300388–e202300388. https://doi.org/10.1002/chem.202300388 https://hdl.handle.net/10630/26490 https://doi.org/10.1002/chem.202300388 The electronic, optical, and solid state properties of a series of monoradicals, anions and cations obtained from starting neutral diradicals have been studied. Diradicals based on s-indacene and indenoacenes, with benzothiophenes fused and in different orientations, feature a varying degree of diradical character in the neutral state, which is here related with the properties of the radical redox forms. The analysis of their optical features in the polymethine monoradicals has been carried out in the framework of the molecular orbital and valence bond theories. Electronic UVVis-NIR absorption, X-ray solid-state diffraction and quantum chemical calculations have been carried out. Studies of the different positive-/negative-charged species, both residing in the same skeletal π-conjugated backbone, are rare for organic molecules. The key factor for the dual stabilization is the presence of the starting diradical character that enables to indistinctively accommodate a pseudo-hole and a pseudoelectron defect with certainly small reorganization energies for ambipolar charge transport. eng http://creativecommons.org/licenses/by-nc-nd/4.0/ open access Attribution-NonCommercial-NoDerivatives 4.0 Internacional Hidrocarburos Orbital Nature of Carboionic Monoradicals Made from Diradicals journal article