Red photo- and electroluminescent half-lantern cyclometalated dinuclear platinum(II) complex
| Autor: | Galina L. Starova, Svetlana A. Katkova, Andrey A. Kukinov, Nadezhda A. Bokach, Vasiliy A. Ilichev, Elizaveta P. Doronina, Ivan I. Eliseev, Mikhail A. Kinzhalov, Alexander S. Novikov |
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| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
010405 organic chemistry chemistry.chemical_element Electroluminescence 010402 general chemistry Condensed Matter Physics Photochemistry 01 natural sciences 0104 chemical sciences law.invention Inorganic Chemistry chemistry law Non-covalent interactions General Materials Science Phosphorescence Platinum Lantern |
| Zdroj: | Zeitschrift für Kristallographie - Crystalline Materials. 233:795-802 |
| ISSN: | 2196-7105 2194-4946 |
| DOI: | 10.1515/zkri-2018-2075 |
| Popis: | New cyclometalated dinuclear platinum(II) complex bearing bridged 4,6-dimethylpyrimidine-2(1H)-thiolate (μ-C6H7N2S-κN,S) ligands, [{Pt(ppy)(μ-C6H7N2S-κN,S)}2] (3) (ppy=(2-phenylpyridinato-C2,N)) was prepared via the reaction of chloro-bridged dimer [{Pt(ppy)Cl}2] with 4,6-dimethylpyrimidine-2(1H)-thione (C6H8N2S) in the presence of t-BuOK. The complex holds dinuclear frameworks with short Pt(II)···Pt(II) distance (2.8877(3) Å), and exhibit red intense luminescence from the triplet metal-metal-to-ligand charge-transfer at 697 nm in CH2Cl2 solution and at 649 nm in solid state at RT. Single crystal XRD analysis reveals the metallophilic interactions Pt···Pt with significant covalent contribution in the structure of 3 which were studied by quasi-relativistic and relativistic DFT calculations (viz., M06/MWB60(Pt) and 6-311+G* (other atoms); M06/DZP-DKH levels of theory) and topological analysis of the electron density distribution within the framework of Bader’s theory (QTAIM method). Estimated strength of the Pt···Pt contact is 8.1–12.2 kcal/mol and it is mostly determined by crystal packing effects and weak attractive interactions between the adjacent metal centers due to overlapping of their dz2 and pz orbitals. An organic light-emitting diode based on this complex showed red electroluminescence with maximal luminance of 115 cd/m2 and current efficiency of 2.45 cd/A at this luminance. |
| Databáze: | OpenAIRE |
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