Quantitative Structure–Property Relationships for the Electronic Properties of Polycyclic Aromatic Hydrocarbons

This study presents a development in quantitative structure–property relationships (QSPRs) for research in organic semiconductor materials by introducing a new structural descriptor called “degree of π-orbital overlap” based on two-dimensional structure information of aromatic molecules. Application of this method to predict the electronic properties of polycyclic aromatic hydrocarbon (PAH) molecules, which are known to be the core component of many organic semiconductor materials, is presented. Results demonstrated that QSPRs based on the new descriptor can predict rather accurate band gaps, ionization potentials and electron affinities for a large number of PAHs compared to those explicitly calculated by density functional theory method. This research opens new possibilities for developing QSPRs for other organic semiconductor classes in future.