Diazoluminomelanin (DALM) is an electroluminescent polymer which has shown significant optical activity in response to perturbing fields. The current model for this process features optical excitation of a polymer backbone containing conducting conjugation, with subsequent energy transfer to a luminescent group. In this paper we have performed electronic structure calculations using the AMI Hamiltonian with configuration interaction to estimate the electronic properties of two potential models for the DALM backbone. Contrary to the conventional picture of conjugation, the phenyl groups in the DALM backbone show significant twist angles (42°-55°) depending on substitutional group, resulting in localized electronic excitations.
展开▼
