Synthesis, spectroscopic, electrochemical and computational studies of rhenium(i) tricarbonyl complexes based on bidentate-coordinated 2,6-di(thiazol-2-yl)pyridine derivativesElectronic supplementary information (ESI) available: Crystallographical and structure refinement data, short intra- and intermolecular contacts, crystal packing, characteristics of selected electronic transitions, MO views as well as calculated absorption and emission data, experimental absorption, emission and excitation

• Main Authors: Klemens, Tomasz, Czerwi ska, Katarzyna, Szlapa-Kula, Agata, Kula, Slawomir, witlicka, Anna, Kotowicz, Sonia, Siwy, Mariola, Bednarczyk, Katarzyna, Krompiec, Stanis aw, Smolarek, Karolina, Ma kowski, Sebastian, Danikiewicz, Witold, Schab-Balcerzak, Ewa, Machura, Barbara
• Format: Article
• Language: English
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c7dt01948c

Nine rhenium( i ) complexes possessing three carbonyl groups together with a bidentate coordinated 2,6-di(thiazol-2-yl)pyridine derivative were synthesized to examine the impact of structure modification of the triimine ligand on the photophysical, thermal and electrochemical properties of [ReCl(CO) 3 (4-R n -dtpy-κ 2 N)]. The Re( i ) complexes were fully characterized using IR, 1 H and 13 C, HRMS-ESI and single crystal X-ray analysis. Their thermal properties were evaluated using DSC and TGA measurements. Photoluminescence spectra of [ReCl(CO) 3 (4-R n -dtpy-κ 2 N)] were investigated in solution and in the solid state, at 298 and 77 K. Both emission wavelengths and quantum yields of [ReCl(CO) 3 (4-R n -dtpy-κ 2 N)] were found to be structure-related, demonstrating a crucial role of the substituent attached to the 2,6-di(thiazol-2-yl)pyridine skeleton. In order to fully understand the photophysical properties of [ReCl(CO) 3 (4-R n -dtpy-κ 2 N)], density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed. Furthermore, the complexes which showed appropriate solubility in chloroform were tested as an emissive active layer in OLED devices. The impact of structure modification of the 2,6-di(thiazol-2-yl)pyridine based ligand was investigated.