Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond Academic Article uri icon


  • A combinatorial approach to fully conjugated acyclic polyenes (CNHN+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.

published proceedings


author list (cited authors)

  • Bytautas, L., & Klein, D. J.

citation count

  • 10

complete list of authors

  • Bytautas, L||Klein, DJ

publication date

  • May 1999