engleski

The Conjugated-Circuits Model: On the Selection of the Parameters

Four sets of parameters that are used in the framework of the semi-empirical VB resonance-theoretic model named the conjugated-circuits model are compared. The basis of the comparison was statistical analysis of the linear relationship between the REs obtained by the Dewar's SCF pi-MO model and the REs obtained by the conjugated-circuits model. All four sets of parameters lead to the linear relationships with similar statistical characteristics. Since the value of the R4 parameter is rather uncertain the three- parameter model is recommended to be used.

resonance energies ; benzenoid hydrocarbons ; aromatic stability

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