Ring-Substituted Truxenones
2129±2135
equally distributed over m orbitals. Thus the following parameters were
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2
�
2�
3�
used: 7: CI(6,3); 1 CI(8,3), open(1,1); 1 CI(8,4), open(2,2); 1 CI(8,2),
open(3,3). A maximum of 121 energy selected microstates is limited by the
MOPAC program. The S ± T and D ± Q splitting energies were taken from
the CI calculations without reoptimisation of the higher energy spin states
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�
function of 1 is dominated by one microstate, whereas the CI wave
functions of 12 and 1 mainly consist of four and three equally
contributing microstates, respectively. No analysis of spin distributions
was possible, since the UHF wave functions of all compounds were
significantly spin contaminated. The population analyses refer to Coulson
charges calculated from the CI wave functions. The quadratic hyper-
polarisabilities of 7, 8 and 10 were calculated by the TDHF routine
�
3�
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[21a]
implemented in MOPAC93.
in b convention.
The absolute bxxx values are given in Table 1
B*
[18]
Acknowledgments: We are grateful to the Fonds der Chemischen Industrie
Liebig grant to C.L.), the Deutsche Forschungsgemeinschaft (Habilitan-
(
denstipendium) and the Stiftung Volkswagenwerk for financial funding,
and especially to Prof. J. Daub for his kind support at Regensburg.
Received: March 27, 1998 [F1071]
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