The first representative of a new class of charge transfer complexes in o-quinone series for organic semiconductors |
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| Authors: | E.A. Gusakov O.P. Demidov I.O. Tupaeva E.V. Vetrova M.A. Soldatov A.A. Tereshchenko A.D. Dubonosov Y.A. Sayapin A.V. Metelitsa V.I. Minkin |
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| Affiliation: | 1. Institute of Physical and Organic Chemistry, Southern Federal University, Rostov on Don 344090, Russian Federation;2. North-Caucasus Federal University, Stavropol 355017, Russian Federation;3. The Smart Materials Research Institute, Southern Federal University, Rostov on Don 344090, Russian Federation;4. Federal Research Centre the Southern Scientific Centre of the Russian Academy of Sciences, Rostov on Don 344006, Russian Federation |
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| 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. |
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| Keywords: | Charge transfer complex (CT complex) Organic semiconductor [1,10]-Phenanthroline-5,6-dione X-ray diffraction Quantum chemical calculations Band gap |
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