A MINDO/3 and NDDO study of antiaromatic three-membered rings and their valence tautomers
- 1 January 1973
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 18,p. 688-689
- https://doi.org/10.1039/c39730000688
Abstract
Calculations using MINDO/3 and a newly parameterised version of NDDO indicate that antiaromatic heterocyclic analogues of the cyclopropenyl anion should be stable and may therefore occur as stable intermediates in reactions; calculations are also reported for the isomeric cyclic carbenes (hetero-analogues of cyclopropylidene) and for the isomeric acyclic carbenes (e.g. HCO–CH:), the acyclic carbenes being predicted to rearrange to the corresponding antiaromatic heterocycles without activation.Keywords
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