Abstract
The C–C bond alternations in syn-[2.2]azulenophane, syn-[2.2]cycloprop[f]indenophane, and [2.2]pentalenophane have been investigated by use of second-order Jahn–Teller theory and the Pariser–Parr–Pople-type SCF MO method. It has been shown that syn-[2.2]azulenophane suffers no bond distortions, whereas syn-[2.2]cycloprop[f]indenophane suffers a2 bond alternation, which is attributed to transannular interaction. Further, in [2.2]pentalenophane and [2.2]-s-indacenophane, C2h and D2 bond-alternating structures are obtained, the transannular interaction stablising the D2 more than the C2h structures.
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