Abstract
Full geometry optimizations using the MNDO MO method have been carried out on the title molecule and its homologues. The CC single bond joining the two 1,4-dihydropyridine rings is found to be unusually long, especially for 3,10-diazadispiro-[5.0.5.2]tetradeca-1,4,8,11-tetraene, 1.618 A. A perturbational MO analysis clearly reveals that a through-bond interaction is operative between the two non-conjugated π systems via the CC single bond. The origin of bond elongation common to the molecules is taken as the combined effects due to the through-bond interaction and the inter-ring steric repulsion. The available experimental facts are reasonably accounted for by the theoretical results.
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