'Measuring' Electron Delocalization in π-Conjugated Systems

Abstract

For the design of donor/acceptor functionalized π-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conjugation paths in these compounds to be studied. The method maps information obtained from complex quantum calculation onto simple concepts used by general chemists.

Keywords

• Cross-conjugation
• D/a substitution
• Electron delocalization
• Natural bond orbitals
• Through-conjugation