The PPP molecular orbital calculation for
p-band of
cata-condensed polycyclic aromatic hydrocarbons was performed using the new two center electron repulsion integral [new-γ]. The value of
k, the parameter of new-γ, was evaluated based on the Clar's aromatic sextet theory of polycyclic hydrocarbons. The calculated wavelengths of
p-band were well correlated with the observed ones.
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