其他名称：
25-23-00375
项目负责人：
Shekhovtsov Nikita
发表日期：
2025
主持机构：
Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences,
国家：
俄罗斯
开始日期：
2025
结束日期：
2026
简介：
The search for and characterization of new compounds with outstanding functional properties represent one of the most relevant and dynamically developing directions in modern chemistry and materials science. This project aims to address the scientific problem of developing approaches for the control and fine-tuning of the photophysical properties of luminescent compounds, exemplified by copper(I) complexes with pyrimidine-2-thiol derivatives. The relevance of solving this problem is due to the need for creating highly efficient luminophores with rare and non-typical properties, including (i) room temperature phosphorescence (RTP), (ii) thermally activated delayed fluorescence (TADF), and (iii) thermochromism of luminescence due to the combination of several emission mechanisms.
The platform for addressing this problem within the project will be copper(I) complexes with new organic ligands based on 2-(alkylthio)-4-(1H-pyrazol-1-yl)pyrimidine (PzPym), 2-(alkylthio)-4-(1H-indazol-1-yl)pyrimidine (IndPym), and 2-(alkylthio)-4-(1H-benzo[d][1,2,3]triazol-1-yl)pyrimidine (TrzPym). The choice of this platform is due to the affordability, availability, and environmental safety of copper, as well as the rich photophysical properties of copper(I) complexes and their ability to demonstrate the aforementioned rare properties. These advantages make copper(I) complexes promising for the production of new luminescent materials and high-tech equipment based on them for optoelectronics and biomedicine.
The molecules of organic ligands PzPym, IndPym, and TrzPym are interesting because they contain a pyrimidine-thiol fragment capable of coordinating to Cu+ ions through both the N atoms of the pyrimidine ring and the sulfur atom. Introducing azole/benzoazole groups into the 4-position of the pyrimidine ring creates additional binding sites for Cu+ ions, which favors the formation of various polynuclear structures. Thus, the diversity of coordination modes of the ligands — derivatives of PzPym, IndPym, and TrzPym — lays the groundwork for studying the influence of the nuclearity of copper(I) complexes on their luminescence.
Another factor to be explored within the project is the effect of substitution in the ligand framework on tuning the luminescent properties of the complexes. Transitioning from pyrazole to indazole groups will allow investigating the impact of extending the conjugated π-system of the ligand on luminescent properties. The transition from indazole derivatives to benzo[d][1,2,3]triazole derivatives is interesting in terms of expanding the coordination capabilities of the ligand by introducing an additional N atom into its structure, capable of providing further cross-linking of multinuclear copper-containing fragments. Introducing additional substituents into the azole/benzoazole part of the molecule offers another means to tune luminescent properties. Finally, modifying the alkyl group in the alkylthiol substituent will provide further control over the ligand's coordination abilities, thus influencing the luminescent properties of the complex.
Complexes with PzPym, IndPym and TrzPym and their derivatives are not described in the literature, making this proposed project entirely novel in terms of research objects.
The theoretical part of the work includes quantum chemical calculations and molecular dynamics simulations and aims to establish correlations between the photoluminescent properties of the compounds and their chemical structure. A deep understanding of the mechanisms of photophysical processes will allow drawing conclusions about how various physical factors (temperature, aggregate state, excitation light energy, pH of the medium, and solvent nature) and chemical factors (type of organic framework, nature of substituents in the organic framework, nuclearity of the complex) influence the quantity, position of emission bands, and, most importantly, the key parameter determining luminescence efficiency and the potential for practical applications — the quantum yield of luminescence. Understanding these factors will not only provide deeper insights into the nature of observed phenomena for already synthesized compounds but also significantly optimize the development of new luminescent compounds with predefined and predictable properties.
Thus, this project aims to develop a new Research area: for the scientific team and makes a significant contribution to world-class fundamental interdisciplinary research at the intersection of coordination, organic, theoretical chemistry and materials science.
专业领域：
化学化工
语种：
英语
