Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond

A combinatorial approach to fully conjugated acyclic polyenes (CNHN+2) is c onsidered with a view to the extension of standard enumeration techniques t o treat a widened range of chemically interesting features. As a first step , enumerations are made respecting: placement of single and double bonds, t he occurrence of cis/trans isomers, and the degree (and type) of "radicalit y" of such conjugated networks. As a further extension, several structural (graph-theoretic) invariants averaged over various types of isomer classes and subclasses 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, in dices of refraction, and magnetic susceptibilities. Finally, the asymptotic behaviors of isomer counts and isomer properties in the many-atom limit is elaborated.