Molecular Orbital Theory Predictions for Photophysical Properties of Polymers: Toward Computer-Aided Design of New Luminescent Materials

摘要

Molecular orbital (MO) calculations at the semiempirical quantum chemical level have been utilized to study a number of chromophores and polymer building block model molecules. Various conjugated systems - including poly(phenylene-vinylene) derivatives - are considered for potentially luminescent materials targeted across the visible spectral range. After mapping out the relevant geometries at the ground and corresponding excited states, optical transition (absorption as well as emission) energies and oscillator strengths are estimated. Systematic correlation of these calculated properties with measured ones in known materials may guide designing new advanced polymers.