Abstract

A procedure was developed, on the basis of the distance matrix of the graph, for the calculation of the specific jr-electron energy and energy gap in polymerhomologous series and infinite polymers. 25 conjugated polymers were examined by this procedure and a fairly good correlation between these energy characteristics and the sum of all distances in the graph (the Wiener index) was found. A zero energy gap was shown to occur in 12 polymers. For polymers composed of condensed benzenoid and non-benzenoid cycles, a linear correlation was found between the Wiener index normalized to infinite polymer chains and the specific 7r-electron energy thus revealing possibilities for predictions proceeding from monomer topology only.