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- W2963837271 endingPage "6867" @default.
- W2963837271 startingPage "6854" @default.
- W2963837271 abstract "Heterogenization of RuL3 complexes on a support with proper anchor points provides a route toward design of green catalysts. In this paper, Ru(II) polypyridyl complexes are investigated with the aim to unravel the influence on the photocatalytic properties of varying nitrogen content in the ligands and of embedding the complex in a triazine-based covalent organic framework. To provide fundamental insight into the electronic mechanisms underlying this behavior, a computational study is performed. Both the ground and excited state properties of isolated and anchored ruthenium complexes are theoretically investigated by means of density functional theory and time-dependent density functional theory. Varying the ligands among 2,2'-bipyridine, 2,2'-bipyrimidine, and 2,2'-bipyrazine allows us to tune to a certain extent the optical gaps and the metal to ligand charge transfer excitations. Heterogenization of the complex within a CTF support has a significant effect on the nature and energy of the electronic transitions. The allowed transitions are significantly red-shifted toward the near IR region and involve transitions from states localized on the CTF toward ligands attached to the ruthenium. The study shows how variations in ligands and anchoring on proper supports allows us to increase the range of wavelengths that may be exploited for photocatalysis." @default.
- W2963837271 created "2019-07-30" @default.
- W2963837271 creator A5024811514 @default.
- W2963837271 creator A5028980636 @default.
- W2963837271 creator A5037103154 @default.
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- W2963837271 creator A5067939918 @default.
- W2963837271 creator A5071451863 @default.
- W2963837271 creator A5081703414 @default.
- W2963837271 date "2019-07-19" @default.
- W2963837271 modified "2023-10-12" @default.
- W2963837271 title "Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes" @default.
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