Model calculations of the interaction of two parallel antiaromatic 4n pi-electron systems.
The nature of the interaction between decks of a pentalene dimer and an s-indacene dimer has been studied by semi-empirical MNDO/1 and MINDO/3 calculations for distances between decks of from 5 A to 2 A. In contradiction to qualitative predictions from a frontier orbital analysis, it is found that the 4n-4n pi-electron interaction between decks for such dimers is destabilizing for distances exceeding about 2.5 A.
Institut für Organische Chemie der Universität, D-6900 Heidelberg, Federal Republic of Germany.
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MC
Böhm
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Bickert
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K
Hafner
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Boekelheide