%0 Journal Article %A Nguyen, Lam H. %A Nguyen, Tuan H. %A Truong, Thanh N. %D 2019 %T Quantum Mechanical-Based Quantitative Structure–Property Relationships for Electronic Properties of Two Large Classes of Organic Semiconductor Materials: Polycyclic Aromatic Hydrocarbons and Thienoacenes %U https://acs.figshare.com/articles/journal_contribution/Quantum_Mechanical-Based_Quantitative_Structure_Property_Relationships_for_Electronic_Properties_of_Two_Large_Classes_of_Organic_Semiconductor_Materials_Polycyclic_Aromatic_Hydrocarbons_and_Thienoacenes/8038427 %R 10.1021/acsomega.9b00513.s001 %2 https://acs.figshare.com/ndownloader/files/14980667 %K nonzero topological parameters %K QSPR %K DPO framework %K Organic Semiconductor Materials %K chemical data %K electron affinities %K thienoacenes classes %K ionization potentials %K molecule %K Polycyclic Aromatic Hydrocarbons %K DFT results %K B 3LYP level %K 0.1 eV %K Electronic Properties %K Large Classes %K band gaps %K DPO model yields %K PAH %K DPO model %X In this study, the degree of the π-orbital overlap (DPO) model proposed earlier for polycyclic aromatic hydrocarbons (PAH) was employed to develop quantitative structure–property relationships (QSPRs) for band gaps, ionization potentials, and electron affinities of thienoacenes. DPO is based on two-dimensional topological draw of aromatic molecules. The B3LYP/6-31+G­(d) level of density functional theory (DFT) was used to provide chemical data for developing QSPRs. We found that the DPO model is able to capture the correct physics of electronic properties of aromatic molecules so that with only six nonzero topological parameters (four for PAH and additional two for thienoacenes), the DPO model yields the linear dependence of electronic properties of both the PAH and thienoacenes classes by a single set of QSPRs with the accuracy to within 0.1 eV of the DFT results. The results suggest that within the DPO framework, all aromatic molecules can share the same set of QSPRs. %I ACS Publications