Aromaticity of annulenes and annulene ions with 4 v+2 electrons from the viewpoint of the theory of Hartree-Fock instabilities

TY - JOUR

T1 - Aromaticity of annulenes and annulene ions with 4 v+2 electrons from the viewpoint of the theory of Hartree-Fock instabilities

AU - Karadakov, P.

AU - Castaño, O.

PY - 1986/7/1

Y1 - 1986/7/1

N2 - The connection between the aromaticity of annulenes and annulene ions with 4 v+2 π-electrons and the stability of the closed-shell restricted Hartree-Fock (RHF) solutions for these systems is discussed in the framework of the PPP-approximation. It is shown that the tendency towards an uniform electron density distribution in aromatic cycles is paralleled by the stability properties of the corresponding closed-shell RHF solutions. The stability investigations are demonstrated to provide realistic estimates of the critical ring sizes at which Hückel's 4 v+2 rule breaks down.

AB - The connection between the aromaticity of annulenes and annulene ions with 4 v+2 π-electrons and the stability of the closed-shell restricted Hartree-Fock (RHF) solutions for these systems is discussed in the framework of the PPP-approximation. It is shown that the tendency towards an uniform electron density distribution in aromatic cycles is paralleled by the stability properties of the corresponding closed-shell RHF solutions. The stability investigations are demonstrated to provide realistic estimates of the critical ring sizes at which Hückel's 4 v+2 rule breaks down.

UR - http://www.scopus.com/inward/record.url?scp=0346321325&partnerID=8YFLogxK

U2 - 10.1007/BF00531149

DO - 10.1007/BF00531149

M3 - Article

AN - SCOPUS:0346321325

SN - 0040-5744

VL - 70

SP - 25

EP - 34

JO - THEORETICA CHIMICA ACTA

JF - THEORETICA CHIMICA ACTA

IS - 1

ER -