Abstract.
A combinatorial approach to fully conjugated acyclic polyenes (C N H N +2) is considered with a view to the extension of standard enumeration techniques to treat a widened range of chemically interesting features. As a first step, enumerations are made respecting: placement of single and double bonds, the occurrence of cis/trans isomers, and the degree (and type) of “radicality” of such conjugated networks. As a further extension, several structural (graph-theoretic) invariants averaged over various types of isomer classes and sub-classes are made, and then these invariants are utilized to estimate several physicochemical properties averaged over these same classes or sub-classes. The properties currently so considered are heats of formation, indices of refraction, and magnetic susceptibilities. Finally, the asymptotic behaviors of isomer counts and isomer properties in the many-atom limit is elaborated.
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Received: 10 August 1998 / Accepted: 17 November 1998 / Published online: 16 March 1999
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Bytautas, L., Klein, D. Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond. Theor Chem Acc 101, 371–387 (1999). https://doi.org/10.1007/s002140050455
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DOI: https://doi.org/10.1007/s002140050455