Theoretical Investigation of a New Class of Soliton-Supporting Conjugated Polymers: Polyarenemethides

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Abstract
Theoretical predictions for the electronic properties of a new class of organic polymers, polyarenemethides, are discussed. These polymers are designed to possess a degenerate ground state analogous to that in trans-polyacetylene. The parent polymer backbone is given by the unit cell: (-phenyl-CH=quinoid=CH-). Calculations are presented for the geometric and electronic structures of the “undimerized” and “dimerized” chains, as well as those corresponding to soliton and polaron excitations in the “dimerized” chain. Significant differences with respect to polyacetylene are found.