Abstract
ABSTRACTDiazoluminomelanin (DALM) is a luminescent polymer belonging to the broader class of conjugated polyphenylene materials, which has shown significant optical activity in response to perturbing fields. In this paper we use semiempirical electronic structure calculations and molecular dynamics simulations to investigate the molecular structure and absorption characteristics of model phenolic oligomers. Molecular dynamics simulations show the polymer backbone can be extremely flexible depending upon the ionization state of the phenolic hydroxyl groups. The interring torsion angle is a critical variable as it relates charge localization effects and electronic excitation energies. Comparison with experimental data demonstrates the need for a multistate basis to describe the absorption properties of this system.
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