Chemical and electronic structure of a novel conjugated polymer: poly(4,4′-diphenylene diphenylvinylene)

The chemical and electronic structure of a highly luminescent conjugated polymer poly(4,4′-diphenylene diphenyl-vinylene) has been investigated using a combined experimental and theoretical approach based on photoelectron spectroscopy, optical absorption and semiempirical AM1 and INDO/SCI, as well as Valence Effective Hamiltonian (VEH), calculations. Details are presented on the ground state geometry, calculated electronic band structure, comparisons between the calculated and experimental, as obtained by UPS, density-of-valence-states, and nature of the optical transitions.