Abstract

Kekule valence structures offer qualitative description of conjugated cyclic hydrocarbons, suggesting localization of CC single and CC double bonds. Generation of all geometric Kekule structures for families of polyhex tori of a given tube cross-section, provided by the TORUS software, was performed by the new Kekule Count software, developed on a coloring algorithm. The sets of all non-isomorphic Kekule structures for the considered molecules, as the main result of this study, are presented.

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