Topological isomer generation & enumeration: Application for polyphenacenes
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Polyphenacenes comprised from chains of fused benzene rings are considered, for several cases: that the chain is (cata-fused) open; that it is "regular" cyclic; that it is Mobius-twisted cyclic; that it is multiply twisted cyclic; that it is knotted cyclic (possibly also with various numbers of twists); and that there is a linking of multiple cycles. Chemically amenable labels for the various "topological" isomers are given, along with associated mathematical codes and an efficient means to generate the codes or labels. A general symmetry-attentive efficacious method by which to enumerate isomers of such species is described, and it is illustratively applied for the circumstance that the topological classes of poly-N-phenacenes, with the ring number N being prime.
MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY
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Klein, D. J., & Misra, A.
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