Application of quantum chemical methods in polymer chemistry

Abstract

ABSTRACT The rapid development of computational hardware and software, as well as the advances in new theoretical methodologies have allowed quantum chemistry, in particular density functional theory, to become a fundamental tool in polymer science to predict, rationalise, develop and characterise polymeric materials. Quantum chemistry is able to provide insight into molecular properties for both electronic ground and excited states, allowing the rationalisation and prediction of reaction paths to understand chemical reactivity, redox processes or optical band gaps, to mention some. This review provides an overview of the computational studies performed using quantum chemical methods that highlight the key contributions in the field of polymer science.