Abstract

The resonance energies and the average carbon-13 chemical shifts for a number of dications of benzenoid hydrocarbons are examined. The resonance energies have been derived by applying a graph theoretical approach based on enumeration of conjugated circuits present in the collection of Kekulé valence structural formulas for the dications, while carbon-13 chemical shifts have been taken from the literature. Average carbon-13 chemical shifts decrease sharply with increase in the molecular resonance energy. The derived correlation allows one to discuss the relative changes in the average carbon-13 chemical shifts and relative differences in resonance energies at a quantitative level.

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