TY  - JOUR
A1  - Bock, Hans
A1  - Roth, Bernhard
A1  - Daub, Jörg
T1  - Radikalionen, 62 [ 1—3]. Bis(dimethylamino)dibenzoheptafulven-Radikalkation
T1  - Radical Ions, 62 [1—3]. Bis(dimethylamino)dibenzoheptafulvene radical cation
T2  - Zeitschrift für Naturforschung, B
N2  - The neutral title compound, 8,8-bis(dimethylamino)dibenzo-[a,d]-heptafulvene, exhibits a first vertical ionization potential of only 6.98 eV and, therefore, can also be oxidized by AlCl3 in H2CCl2 solution. The radical cation generated shows a complex multiplet signal pattern, which is assigned based on additional ENDOR measurements. The photoelectron (PE) and ESR spectra of the 112 valence electron molecule are interpreted by “pararneter-optimized” HMO and by geometry-optimized MNDO calculations, which both suggest a non-planar π-type ground state with most of the charge and the spin distributed over the dibenzoheptatriene part of the radical cation.
KW  - Dialkylamino-substituted π-Systems
KW  - Radical Cation
KW  - ESR Spectra
KW  - MO Calculations
KW  - PE Spectra
Y1  - 2014
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/71983
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-719833
SN  - 1865-7117
SN  - 0932-0776
VL  - 39.1983
IS  - 6
SP  - 771
EP  - 777
PB  - Verlag der Zeitschrift für Naturforschung
CY  - Tübingen
ER  -