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- Title
Orbital Nature of Carboionic Monoradicals Made from Diradicals.
- Authors
Valdivia, Abel Cardenas; Dai, Yasi; Rambaldi, Filippo; Barker, Joshua E.; Dressler, Justin J.; Zhou, Zheng; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Haley, Michael M.; Negri, Fabrizia; Casado, Juan
- Abstract
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 UV‐Vis‐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 pseudo‐electron defect with certainly small reorganization energies for ambipolar charge transport.
- Subjects
BIRADICALS; VALENCE bonds; MOLECULAR orbitals; RADICALS (Chemistry); REORGANIZATION energy
- Publication
Chemistry - A European Journal, 2023, Vol 29, Issue 27, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202300388