The Effect of the Equatorial Environment on Oxo-Group Silylation of the Uranyl Dication: A Computational Study
| Autor: | Jason B. Love, Polly L. Arnold, Ahmed Yahia, Laurent Maron |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2010 |
| Předmět: |
IONS
silylation Silylation Chemistry(all) URANIUM Photochemistry Medicinal chemistry Chemical reaction equatorial ligands Catalysis Chemical kinetics chemistry.chemical_compound HYDROXIDE COMPLEXES WATER Reactivity (chemistry) BASIS-SETS COORDINATION Ligand PSEUDOPOTENTIALS Organic Chemistry General Chemistry Uranyl REACTIVITY Dication Bond length REDUCTION macrocycles chemistry ACTINIDE ELEMENTS density functional calculations |
| Zdroj: | Yahia, A, Arnold, P L, Love, J B & Maron, L 2010, ' The Effect of the Equatorial Environment on Oxo-Group Silylation of the Uranyl Dication: A Computational Study ', Chemistry-A European Journal, vol. 16, no. 16, pp. 4881-4888 . https://doi.org/10.1002/chem.200902991 |
| DOI: | 10.1002/chem.200902991 |
| Popis: | A theoretical investigation of the reductive oxo-group silylation reaction of the uranyl dication held in a Pacman macrocylic environment has been carried out. The effect of the modeling of the Pacman ligand on the reaction profiles is found to be important, with the dipotassiation of a single oxo group identified as a key component in promoting the reaction between the Si X and uranium-oxo bonds. This reductive silylation reaction is also proposed to occur in an aqueous environment but was found not to operate on bare ions; in this latter case, substitution of a ligand in the equatorial plane was the most likely reaction. These results demonstrate the importance of the presence but not the identity of the equatorial ligands upon the silylation of the uranyl U-O bond. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|