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  Complete charge separation provoked by full cation encapsulation in the radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene

Wombacher, T., Goddard, R., Lehmann, C. W., & Schneider, J. J. (2018). Complete charge separation provoked by full cation encapsulation in the radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene. Dalton Transactions, 47(32), 10874-10883. doi:10.1039/c8dt01285g.

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Wombacher, Tobias1, Author
Goddard, Richard2, Author              
Lehmann, Christian W.2, Author              
Schneider, Jörg. J.1, Author
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1Fachbereich Chemie, Eduard-Zintl-Institut für Anorganische Physikalische Chemie, Alarich-Weiss-Str. 12, 64287 Darmstadt, Germany, ou_persistent22              
2Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445625              

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 Abstract: Herein, we report the synthesis and molecular structure of the mono- and dianionic aromatic molecules [(B15C5-κ5O)2K+](L DOPT•−) (1) and [(B15C5-κ5 O)2K+]2(L DOPT2−)THFsolv (2) derived from the parent aromatic polyhydrocarbon 5,6:11,12-di-o-phenylenetetracene (DOPT, L DOPT) by a controlled stepwise one and two electron chemical reduction. The effect of single and double electron charge transfer to a polycondensed aromatic hydrocarbon (PAH) without any disturbing influence of an associated metal cation has been demonstrated. This was achieved by fully sandwiching the cationic K+ counterions between two benzo15-crown-5-ether (B15C5) ligands resulting in a fully encapsulating (κ10O) geometry which ensures a complete separation of the K+ counterions and the bare anionic PAH species [L DOPT•−] and [L DOPT2−]. The structural changes accompanied by the stepwise reduction from L DOPT to [L DOPT•−] to [L DOPT2−] are discussed and compared to earlier predictions based on density functional theory (DFT) as well as the results of previous studies of alkaline metal cationic PAH anion interactions of DOPT in which only a partial metal cation encapsulation has been achieved so far.

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Language(s): eng - English
 Dates: 2018-04-022018-05-242018-06-122018-08-28
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c8dt01285g
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Title: Dalton Transactions
  Abbreviation : Dalton Trans.
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 47 (32) Sequence Number: - Start / End Page: 10874 - 10883 Identifier: ISSN: 1477-9226
CoNE: https://pure.mpg.de/cone/journals/resource/954925269323