The conjugated-circuit model: The optimum parameters for benzenoid hydrocarbons

A search for the optimum set of parameters for the conjugated-circuit computations on benzenoid hydrocarbons in reported. The SCFπ-MO resonance energies (REs) of Dewar and de Llano were used as standards for the determination ofR _n (n= l,2,3) parameters, which correspond to 4n + 2 conjugated circuits. The following set of parameters:R ₁ = 0.827 eV.R ₂ = 0.317 andR ₃ = 0.111 eV produced the best agreement between the REs calculated by the conjugated-circuit model and the REs calculated using the SCF π-MO model.