Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene | Zendy

Lei Ji | Zendy; Robert M. Edkins | Zendy; Andreas Lorbach | Zendy; Ivo Krummenacher | Zendy; Charlotte Brückner | Zendy; Antonius Eichhorn | Zendy; Holger Braunschweig | Zendy; Bernd Engels | Zendy; Paul J. Low | Zendy; Todd B. Marder | Zendy

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Electron Delocalization in Reduced Forms of 2-(BMes₂)pyrene and 2,7-Bis(BMes₂)pyrene

Author(s) -

Lei Ji,

Robert M. Edkins,

Andreas Lorbach,

Ivo Krummenacher,

Charlotte Brückner,

Antonius Eichhorn,

Holger Braunschweig,

Bernd Engels,

Paul J. Low,

Todd B. Marder

Publication year - 2015

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.5b03805

Subject(s) - chemistry , pyrene , electron delocalization , delocalized electron , electron , inorganic chemistry , photochemistry , computational chemistry , organic chemistry , nuclear physics , physics

Reduction of 2-(BMes2)pyrene (B1) and 2,7-bis(BMes2)pyrene (B2) gives rise to anions with extensive delocalization over the pyrenylene bridge and between the boron centers at the 2- and 2,7-positions, the typically unconjugated sites in the pyrene framework. One-electron reduction of B2 gives a radical anion with a centrosymmetric semiquinoidal structure, while two-electron reduction produces a quinoidal singlet dianion with biradicaloid character and a relatively large S0-T1 gap. These results have been confirmed by cyclic voltammetry, X-ray crystallography, DFT/CASSCF calculations, NMR, EPR, and UV-vis-NIR spectroscopy.

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