In:
Chemistry Letters, Oxford University Press (OUP), Vol. 50, No. 10 ( 2021-10-05), p. 1765-1769
Abstract:
Density functional theory calculation is applied to predict the stability constants for Eu3+ and Am3+ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. The logarithm of experimental stability constants correlates with calculated complex formation enthalpies with high reproducibility (R2 & gt; 0.98). Prediction of stability constants of novel chelates is demonstrated and indicates a potential availability of the derivatives of diethylenetriaminepentaacetic acid type chelate in acidic condition and enhancement of Am3+ selectivity over Eu3+.
Type of Medium:
Online Resource
ISSN:
0366-7022
,
1348-0715
Language:
English
Publisher:
Oxford University Press (OUP)
Publication Date:
2021
detail.hit.zdb_id:
2063626-X
detail.hit.zdb_id:
184719-3