The conjugated-circuit model: The optimum parameters for benzenoid hydrocarbons
Copyright policy )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 is reported. The SCF pi-MO resonance energies (REs) of Dewar and de Llano were used as standards for the determination of R(n) (n = 1, 2, 3) parameters, which correspond to 4n + 2 conjugated circuits. The following set of parameters: R1 = 0.827 eV, R2 = 0.317 eV and R3 = 0.111 eV produced the best agreement between the REs calculated by the conjugated-circuit model and the REs calculated using the SCF pi-MO model.
benzenoid hydrocarbons, conjugated-circuit model, resonance energies, resonance energies ; conjugated-circuit model ; benzenoid hydrocarbons
benzenoid hydrocarbons, conjugated-circuit model, resonance energies, resonance energies ; conjugated-circuit model ; benzenoid hydrocarbons
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