Revealing quantitative structure–activity relationships of transport properties in acene and acene derivative organic materials
文献情報
Shu-Hao Wen, Wei-Qiao Deng, Ke-Li Han
The intermolecular electronic coupling (transfer integral) and the intramolecular vibronic coupling (reorganization energy) are key parameters determining the transport properties of organic electronic materials. Using quantum mechanism calculations, we revealed the correlation between the reorganization energies and the partial charge difference values on the conjugated acene backbone, which can be used to evaluate the reorganization energies for acene and acene derivative systems with the same conjugated backbone but different substitutional groups. We used rigorous quantitative functions to investigate the electronic coupling oscillation behavior in slipped-cofacial stacking acene and acene derivative molecules, and revealed characteristic parameters in the electronic coupling oscillation. We suggest using a similar strategy to establish the quantitative structure–activity relationship database for different families of organic semiconducting materials.
おすすめジャーナル

NDT & E International

Herald of the Russian Academy of Sciences

Electroanalysis

Medicinal Chemistry Research

Topics in Catalysis

Critical Reviews in Solid State and Materials Sciences

Chinese Journal of Chemistry

Bioorganic & Medicinal Chemistry

Bioorganic & Medicinal Chemistry Letters

Journal of Asian Natural Products Research
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