Publikation:

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

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2015

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Ji, Lei
Edkins, Robert M.
Krummenacher, Ivo
Brückner, Charlotte
Eichhorn, Antonius
Braunschweig, Holger
Engels, Bernd
Low, Paul J.
Marder, Todd B.

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http://nbn-resolving.de/urn:nbn:de:bsz:352-0-409463
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https://doi.org/10.1021/jacs.5b03805
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Journal of the American Chemical Society. 2015, 137(21), pp. 6750-6753. ISSN 0002-7863. eISSN 1520-5126. Available under: doi: 10.1021/jacs.5b03805

Zusammenfassung

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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540 Chemie

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ISO 690JI, Lei, Robert M. EDKINS, Andreas LORBACH, Ivo KRUMMENACHER, Charlotte BRÜCKNER, Antonius EICHHORN, Holger BRAUNSCHWEIG, Bernd ENGELS, Paul J. LOW, Todd B. MARDER, 2015. Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene. In: Journal of the American Chemical Society. 2015, 137(21), pp. 6750-6753. ISSN 0002-7863. eISSN 1520-5126. Available under: doi: 10.1021/jacs.5b03805
BibTex
@article{Ji2015-06-03Elect-39187,
  year={2015},
  doi={10.1021/jacs.5b03805},
  title={Electron Delocalization in Reduced Forms of 2-(BMes<sub>2</sub>)pyrene and 2,7-Bis(BMes<sub>2</sub>)pyrene},
  number={21},
  volume={137},
  issn={0002-7863},
  journal={Journal of the American Chemical Society},
  pages={6750--6753},
  author={Ji, Lei and Edkins, Robert M. and Lorbach, Andreas and Krummenacher, Ivo and Brückner, Charlotte and Eichhorn, Antonius and Braunschweig, Holger and Engels, Bernd and Low, Paul J. and Marder, Todd B.}
}
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