Exocyclic Charge Flight from Cyclopropenide Systems as a Criterion of Antiaromaticity | Zendy

Mitchell R. David | Zendy; Bauld Nathan L. | Zendy

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Exocyclic Charge Flight from Cyclopropenide Systems as a Criterion of Antiaromaticity

Author(s) -

Mitchell R. David,

Bauld Nathan L.

Publication year - 1980

Publication title -

israel journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.908

H-Index - 54

eISSN - 1869-5868

pISSN - 0021-2148

DOI - 10.1002/ijch.198000091

Subject(s) - mindo , antiaromaticity , chemistry , charge (physics) , computational chemistry , ion , moiety , homo/lumo , perturbation (astronomy) , wave function , stereochemistry , chemical physics , atomic physics , organic chemistry , quantum mechanics , molecule , aromaticity , physics

The unusually extensive exocyclic charge flight (from cyclopropenyl to organo moiety) proposed for the cyanocyclopropenide ion is affirmed by MINDO/3 calculation. Nevertheless, the MINDO/3 wave function for this ion is shown not to be absolutely antiaromatic. The basis for exocyclic charge flight is shown, using the “de‐perturbation” approach, to be the small (cyclopropenide) HOMO/ (cyano) LUMO gap.

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