Journal
MOLECULAR PHYSICS
Volume 113, Issue 11, Pages 1327-1336Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2014.993732
Keywords
density functional theory; aqueous solution; amidoxime; uranyl
Funding
- International S&T Cooperation Program of China [2014DFG60230]
- National Natural Science Foundation of China [11275252, 21306220, 91326105]
Ask authors/readers for more resources
This study aims to understand the complexation of uranyl with amidoxime in aqueous solution under different pH levels using density functional theory calculations. The geometries, relative stabilities of complexes, and changes in Gibbs free energies for different complexing reactions were investigated. Amidoximate ions were gradually added to the equatorial plane of uranyl to understand the complexation process. We modelled the effect of pH by varying the number of OH- and H2O ligands accompanying amidoximate ions in the equatorial plane of uranyl. The LATIN SMALL LETTER ENG(2) binding motif was the most favourable form, regardless of the uranyl/amidoximate ratio and the pH level. Compared with low and high pH, neutral pH condition was more beneficial to the complexation of uranyl with amidoxime.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available