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1996 (1)
1Author    Hans Bock, Klaus Ziemer, Christian Näther, Holger Schödel, Markus Kleine, Mark SievertRequires cookie*
 Title    Donator/Akzeptor-Komplexe von Alkyl-und Aminobenzolen, Anthracen oder Pyren mit l,3,5-Cyan-/Nitro-benzolen: Kristallisation, Strukturen und Elektronenspektren Interactions in Crystals, 89 [ 1 -3] Donor/Acceptor Complexes of Alkyl and Aminobenzenes, Anthracene or Pyrene and 1,3,5-Cyano/nitro-benzenes: Crystallisation, Structures and Electronic Spectra  
 Abstract    The following mixed-stack donor/acceptor complexes {D • • • A}00 have been cry­ stallized and their structures determined: {hexam ethylbenzene--3,5-dicyano-l-nitroben­ zene hexamethylbenzene---3,5-dinitro-l-cyanobenzene}^, {pyrene- • -3,5-dinitro-l-cyano-ben zen e}^ , {anthracene---(3,5-dinitro-l-cyanobenzene)2}oo, {N,N-dimethylanilin---3,5-di-nitro-l-cyanobenzene}^ and { l^-phenylenediam ine-'-S^-dinitro-l-cyanobenzene}^. Their lattice packing consists of parallel layers, which contain either donors and acceptors as for hexamethylbenzene and pyrene or composite ones as in the 1:2 complex of anthracene with each one of the acceptors above and below its peripheral rings. The isostructural hexamethyl­ benzene complexes exhibit almost identical packing coefficients as well as a hexagonal coplanar arrangement of the C6(CH 3)6 donors. Weak intermolecular van der Waals interactions are also observed between antiparallel cyano substituents. The interplanar n distances range between 334 and 353 pm, /. e. around 340 pm of two van der Waals n radii. In none of the complexes, however, significant structural changes in either the donor or the acceptor components due to the complex formation are observed. In both the crystals as well as in solution, the donor/acceptor complexes exhibit colours between yellow and red; their long-wavelength charge transfer ab­ sorption maxima, therefore, correspond to a lowering in excitation energy of only up to 1 eV relative to that of the components. The different charge transfer in the ground and the CT excited states is also discussed referring to other data such as vertical first ionization energies or interplanar distances {D---A}, as well as to results from semiempirical calculations based on the crystal structure data determined and including approximate configuration interaction. Wechselwirkungen in Kristallen, 89 [1 -3] A u sgan gsp u n k te 
  Reference    Z. Naturforsch. 51b, 1538—1554 (1996); eingegangen am 27. Dezember 1995 
  Published    1996 
  Keywords    Donor/Acceptor-Complexes, Single Crystal Structures, UV/VIS Spectra 
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 TEI-XML for    default:Reihe_B/51/ZNB-1996-51b-1538.pdf 
 Identifier    ZNB-1996-51b-1538 
 Volume    51