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Title: | The first representative of a new class of charge transfer complexes in o-quinone series for organic semiconductors |
Authors: | Demidov, O. P. Демидов, О. П. |
Keywords: | Quinone;Synthesis (chemical);Absorption spectroscopy;Density functional theory;Electronic structure;Energy gap;Organic semiconductor materials;Quantum chemistry |
Issue Date: | 2021 |
Publisher: | Elsevier Ltd |
Citation: | Gusakov E.A., Demidov O.P., Tupaeva I.O., Vetrova E.V., Soldatov M.A., Tereshchenko A.A., Dubonosov A.D. , Sayapin Y.A., Metelitsa A.V., Minkin V.I. The first representative of a new class of charge transfer complexes in o-quinone series for organic semiconductors // Materials Today Chemistry. - 2021. - Том 20. - Номер статьи 100462 |
Series/Report no.: | Materials Today Chemistry |
Abstract: | The first representative of a new class of charge transfer complexes for organic semiconductors was synthesized. The reaction of p-nitroaniline (PNA) with [1,10]-phenanthroline-5,6-dione (PD) results in the formation of a stable molecular charge transfer (CT) complex PNA3-PD2 in a ratio of 3:2. The structure of the molecular CT complex PNA3-PD2 was established by X-ray diffraction studies. Using the density functional theory method, it is shown that several types of intermolecular interactions are realized in the complex: between the PNA amino group and the nitro group of another PNA molecule, carbonyl groups, and PD nitrogen atoms. Complex PNA3-PD2 is stable only in solid form. The diffuse reflectance UV–vis spectrum of PNA3-PD2 crystal powder is characterized by the intense weakly structured long-wavelength absorption band up to 650 nm. Quantum chemical calculations of the electronic structure have shown that the complex PNA3-PD2 is a straight-band semiconductor with a band gap of 2.11 eV |
URI: | http://hdl.handle.net/20.500.12258/15861 |
Appears in Collections: | Статьи, проиндексированные в SCOPUS, WOS |
Files in This Item:
File | Description | Size | Format | |
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scopusresults 1654 .pdf Restricted Access | 2.81 MB | Adobe PDF | View/Open | |
WoS 1103 .pdf Restricted Access | 189.46 kB | Adobe PDF | View/Open |
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