Stable Cross‐Conjugated Tetrathiophene Diradical |
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Authors: | Cheng Zhang Samara MedinaRivero Wuyue Liu David Casanova Xiaozhang Zhu Juan Casado |
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Institution: | Cheng Zhang,Samara Medina Rivero,Wuyue Liu,David Casanova,Xiaozhang Zhu,Juan Casado |
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Abstract: | A tetracyano quinoidal tetrathiophene, having a central bi(thieno3,4‐c]pyrrole‐4,6‐dione) acceptor, has been studied. The recovered aromaticity of the thiophenes produces a diradical species with cross‐conjugation between the inter‐dicyano and inter‐dione acceptor paths. A diradical character of y0=0.61 and a singlet–triplet gap of ?2.76 kcal mol?1 were determined. Competition between the two cross‐conjugated paths enhances the disjointed character of the SOMOs and results in the confinement of the diradical to the molecular center, enabling a thermodynamic diradical stabilization featuring a half‐life of 262 hours. Cross‐conjugation effects have been also addressed in the anionic species (up to a radical trianion). |
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Keywords: | Aromatizitä t Diradikale Konjugation Oligothiophene Strukturaufklä rung |
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