TY  - JOUR
A1  - Bock, Hans
A1  - Ziemer, Klaus
A1  - Näther, Christian
A1  - Schödel, Holger
A1  - Kleine, Markus
A1  - Sievert, Mark
T1  - Wechselwirkungen in Kristallen, 89 [1 - 3]. Donator/Akzeptor-Komplexe von Alkyl- und Aminobenzolen, Anthracen oder Pyren mit 1,3,5-Cyan-/Nitro-benzolen: Kristallisation, Strukturen und Elektronenspektren
T1  - 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
T2  - Zeitschrift für Naturforschung, B
N2  - The following mixed-stack donor/acceptor complexes {D···A}∞ have been crystallized and their structures determined: {hexamethylbenzene···3,5-dicyano-1-nitrobenzene hexamethylbenzene···3,5-dinitro-1-cyanobenzene}∞, {pyrene···3,5-dinitro-1-cyanobenzene}∞, {anthracene···(3,5-dinitro-1-cyanobenzene)2}∞, {N,N-dimethylanilin···3,5-dinitro- 1-cyanobenzene}∞ and { 1-3-phenylenediamine···3,5-dinitro-1-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 hexamethylbenzene complexes exhibit almost identical packing coefficients as well as a hexagonal coplanar arrangement of the C6(CH3)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, i. 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 absorption 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.
KW  - Donor/Acceptor-Complexes
KW  - Single Crystal Structures
KW  - UV/VIS Spectra
Y1  - 2014
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/81341
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-813413
SN  - 1865-7117
SN  - 0932-0776
VL  - 51.1996
IS  - 11
SP  - 1538
EP  - 1554
PB  - Verlag der Zeitschrift für Naturforschung
CY  - Tübingen
ER  -