Characterization of cyclo-polyphenacenes.

Journal of chemical information and computer sciences

PubMedID: 12377005

Misra A, Klein DJ. Characterization of cyclo-polyphenacenes. J Chem Inf Comput Sci. 2002;42(5):1171-5.
Cyclo-polyphenacenes belt-type compounds are considered here in terms of some simple chemico-graph-theoretic invariants. First the compounds of this group are neatly encoded in an unambiguous way. Then all the isomers in this system are categorized with respect to their "combinatorial curvature", and for the case of the 52 cyclo-hexaphenacenes it is found to correlate with steric stresses. A systematic effort is made to correlate the reactivity (via additive oxidation) of the various isomers with their Kekule-structure counts.