Abstract
An approximate method that allows efficient calculation of the total π-electron energy (E π ) of benzenoid hydrocarbons is presented. It is based on an additive scheme taking into account the characteristic features of variously annelated benzene rings expressed in terms of the numbers corresponding to the different nodes of the dual graph of the hydrocarbon molecule. The parameters of the model are fitted by a test calculation on 1030 hydrocarbons. The mean square error obtained in E π is 0.07%. The method provides a connection between the names of hydrocarbons and their stabilities.
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Cioslowski, J. Additive nodal increments for approximate calculation of the total π-electron energy of benzenoid hydrocarbons. Theoret. Chim. Acta 68, 315–319 (1985). https://doi.org/10.1007/BF00527539
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DOI: https://doi.org/10.1007/BF00527539