New class of soliton-supporting polymers: Theoretical predictions

Theoretical predictions for a new class of organic polymers, polyarenemethides, are presented and discussed. These polymers are designed to possess degenerate ground-state bonding patterns as in trans-polyacetylene, thus allowing for the existence of isolated soliton defects. The generic backbone is given by the repeat unit [phenyl CH=quinoid=CH]. Variations on this backbone have been conceived by the inclusion of bridging atoms between the phenyl and quinoid groups to yield planar ladder structures. The geometries and electronic structures of the polymers and their oligomeric counterparts have been calculated. Ionization potentials and band gaps are significantly less than those of polyacetylene. Calculations are also reported for the geometries, charge distributions, and energetics of soliton- and polaron-type defects.