Conjugated polymers and oligomers: Designing novel materials using a quantum‐chemical approach

Abstract

Quantum chemical calculations can provide reliable information on the geometric and electronic structures of a variety of advanced materials wich can be used to design or predict their electrical or optical properties. The success of the approach does not always depend on the use of the most sophisticated calculational methods, but rather on the infomed selection of the types of calculation applied to a particular problem. The power and potential, and the potential pitfalls, of these methods are reviewed especially as applied to conjugated polymers and oligomers.