Patterns of Counter-Rotating Ring Currents in TwoValence Isomers of Corazulene

• Autorzy: Lillington M. , Fowler P. , Diudea M.
• Języki publikacji: EN

Abstrakty

EN

Current-density maps computed in the ipsocentric approach are presented for two isomeric polycyclic systems: corazulene (1) in which four azulene units are fused around a central square, and cornaphthalene (2) in which the azulene units of 1 are replaced by naphthalenes. Both show a strong central paratropic current on the square. Whereas 1 presents concentric counter-rotating rim-and-hub currents, 2 shows a ‘Clar-like’ structure of diatropic currents on the four outer hexagonal rings. Partition of the total current into orbital contributions, both canonical and localized, gives a clear rationale for the appearance of the maps.

Słowa kluczowe

EN

aromaticity; ring current; ab initio

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 5-6
• Strony: 653--662
• Opis fizyczny: Bibliogr. 21 poz., rys.

Twórcy

autor

Lillington M.

autor

Fowler P.

autor

Diudea M.

• Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK,

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