Direct assessment of σ-aromaticity in three-membered rings by perturbation theory

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 3, 1996, Pages 365-377

  Furusaki, Akio ^a  

^a HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Perturbation theory; Three membered ring; aromaticity

Indexed keywords

EID: 0000604649     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04415-9     Document Type: Article

References (26)

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26. A similar definition is applicable also to π-aromatic energy. If the SHMO approximation is assumed, the average π-π* interaction energy for a pair of adjacent π-bonds in an infinite linear polyene is calculated to be 2(4/π-1)β, i.e. 0.5465β. Using this value as a reference, we obtain π-aromatic energies of -1.093, 0.361, -0.529 and 0.212|β| for [n]annulenes with n = 4, 6, 8 and 10, respectively.