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• W2807677419 endingPage "8099" @default.
• W2807677419 startingPage "8087" @default.
• W2807677419 abstract "Two isomeric tricarbonyl rhenium(i) complexes, ReL1 and ReL2, that possess a 2-pyridyl-1,2,n-triazole (pyta) ligand (n = 4 and 3, respectively) connected to a 2-phenylbenzoxazole (PBO) moiety, were synthesized in good yields. The X-ray structures showed that in ReL1 the PBO moiety and the pyta ligand almost form a right angle hindering electron delocalization, while in ReL2 their nearly planar arrangement favors the electron delocalization in the whole organic ligand. Therefore, the nature of the ligand significantly influences the electron distribution in the two complexes, as indicated by the results of TD-DFT calculations. An electrochemical study highlighted that, by comparison with ReL2, the smaller HOMO-LUMO energy gap of ReL1 is in line with its lower first reduction potential. From a spectroscopic viewpoint, both complexes emitted phosphorescence in organic solvents, with distinct color and intensity. They also emitted in the solid state, but only ReL1 showed significant aggregation-induced phosphorescence emission (AIPE). This complete study sheds light on the crucial role of structural isomerism of the triazole group, which has been unsuspected for a long time although it can govern the geometry and electronic properties of rhenium complexes. It is shown for the first time that grafting a non-coordinated π-conjugated fragment on the N(4) atom of a 1,2,4-triazole group can be of high value for the design of efficient light-emitting materials based on rhenium complexes." @default.
• W2807677419 created "2018-06-13" @default.
• W2807677419 creator A5019421309 @default.
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• W2807677419 creator A5091203246 @default.
• W2807677419 date "2018-01-01" @default.
• W2807677419 modified "2023-10-18" @default.
• W2807677419 title "The unsuspected influence of the pyridyl-triazole ligand isomerism upon the electronic properties of tricarbonyl rhenium complexes: an experimental and theoretical insight" @default.
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• W2807677419 doi "https://doi.org/10.1039/c8dt01120f" @default.
• W2807677419 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29877535" @default.
• W2807677419 hasPublicationYear "2018" @default.
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