Published August 2017 | Version v1
Journal article Metadata-only

A DFT study of uranyl hydroxyl complexes. Structure and stability of trimers and tetramers

Creators

  • 1. Maria Curie Sklodowska University, Lublin (Poland). Institute of Mathematics
  • 2. Maria Curie Sklodowska University, Lublin (Poland). Faculty of Chemistry

Description

A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO2)3(OH)5(H2O)4-7]+ and [(UO2)4(OH)7(H2O)5-8]+ species. It was established that the ionicity of the U=O bond increased when moving from [(UO2)(H2O)5]2+, [(UO2)2(OH)(H2O)8]3+, [(UO2)2(OH)2(H2O)6]2+, [(UO2)3(OH)5(H2O)4-6]+ to [(UO2)4(OH)7(H2O)5-8]+ species. In both [(UO2)3(OH)5(H2O)4-6]+ and [(UO2)4(OH)7(H2O)5-8]+ complexes, the U=O bond was observed to have a range of different lengths which depended on the composition of the first coordination sphere of UO22+. The cyclic structures of trimeric complexes were somewhat more stable than their linear structures, which was probably due to the steric effect. (author)

Additional details

Publishing Information

Journal Title
Journal of Radioanalytical and Nuclear Chemistry
Journal Volume
313
Journal Issue
2
Journal Page Range
p. 455-465
ISSN
0236-5731
CODEN
JRNCDM

INIS

Country of Publication
Hungary
Country of Input or Organization
Hungary
INIS RN
48080697
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
CHEMICAL BONDS; HYDROXY COMPOUNDS; OXYGEN; SEPARATION PROCESSES; SPECTROSCOPY; STRUCTURAL CHEMICAL ANALYSIS; URANIUM; URANIUM COMPOUNDS; URANYL COMPLEXES
Descriptors DEC
ACTINIDE COMPLEXES; ACTINIDE COMPOUNDS; ACTINIDES; COMPLEXES; ELEMENTS; METALS; NONMETALS; ORGANIC COMPOUNDS; URANIUM COMPLEXES

Optional Information

Notes
43 refs.