Order–disorder transitions of π-conjugated polymers in condensed phases. II. Model calculations

Numerical calculations of the phase behavior and spectroscopic properties of π-conjugated polymers are presented based on the theory developed in the preceding paper. The specific model studied includes the single chain statistics and the configuration-dependent polymer–solvent interactions. The detailed dependence of the transition temperature and coexistence region on solvent, defect formation energy, chain length, and polydispersity is established. Relevance of the equilibrium calculations to electronic absorption and light scattering measurements is discussed. Experimental implications of the results for the polydiacetylenes, and the effects of system-specific generalizations of the theory, are briefly considered.