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The molecular and electronic structures of DCNQI and its π-extended derivatives benzo-DCNQI and DCAQI have been investigated using ab initio 6-31G * calculations. The steric hindrance introduced by lateral benzoannulation determines the loss of planarity of the DCNQI moiety for DCAQI. The most stable conformation of DCAQI corresponds to a butterfly-type structure, in which the DCNQI ring...
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