Abstract
CNDO/2- and MNDO-calculations of bi-(4,4-dimethyl-2,5-cyclohexadiene-1-ylidene) have been performed in order to investigate its conformation. It is demonstrated that the compound has a chair-like shape with folded six-membered rings in the fundamental state. As opposed to biphenyl a torsion around the central bond is not found. To determine the structure-specific π-bond order distributions of linear and of cross-conjugated polyenes results of PPP-caIculations are presented.
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