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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1984 Apr;81(8):2589–2591. doi: 10.1073/pnas.81.8.2589

Model calculations of the interaction of two parallel antiaromatic 4n π-electron systems

Michael C Böhm *,†, Peter Bickert ‡, Klaus Hafner ‡, V Boekelheide §,
PMCID: PMC345111  PMID: 16593458

Abstract

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 Å to 2 Å. In contradiction to qualitative predictions from a frontier orbital analysis, it is found that the 4n-4n π-electron interaction between decks for such dimers is destabilizing for distances exceeding about 2.5 Å.

Keywords: maximum neglect of differential overlap (MNDO/1) and minimum neglect of differential overlap (MINDO/3) calculations, π-electron interaction, cyclophane

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

  1. Barsoum I. S., Moch R. W., Botros B. A., Kaiser M. N. Leptospires isolated from wild mammals in Egypt. Trop Geogr Med. 1973 Dec;25(4):362–364. [PubMed] [Google Scholar]

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