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Quantum Mechanical-Based Quantitative Structure–Property Relationships for Electronic Properties of Two Large Classes of Organic Semiconductor Materials: Polycyclic Aromatic Hydrocarbons and Thienoacenes
[Image: see text] 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. DP...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6649276/ https://www.ncbi.nlm.nih.gov/pubmed/31459846 http://dx.doi.org/10.1021/acsomega.9b00513 |