Testing a simple approach for theoretical evaluation of radiolysis products in extraction systems. A case of N,O-donor ligands for Am/Eu separationElectronic supplementary information (ESI) available: Cartesian coordinates of the calculated structures and HR-ESI-MS spectra. See DOI: 10.1039/c7ra11622e

• Main Authors: Matveev, P. I, Mitrofanov, A. A, Petrov, V. G, Zhokhov, S. S, Smirnova, A. A, Ustynyuk, Yu. A, Kalmykov, S. N
• Format: Journal Article
• Published: 07.12.2017
• ISSN: 2046-2069
• DOI: 10.1039/c7ra11622e

In this paper, we studied the irradiation and ageing effect on the extraction properties of N , N ′-diethyl- N , N ′-di( p -hexylphenyl)-1,10-phenantroline-4,7-dichloro-2,9-dicarboxamide ( 1 ) and 2,5,9,12-tetra( n -hexyl)-benzo[ f ]quinolino-[3,4- b ]-[1,7]-naphthyridine-6,8(5 H ,9 H )-dione ( 2 ) towards Am( iii ) and Eu( iii ). DFT calculations were applied to estimate the probable ways of radiolysis for ( 1 ) and ( 2 ). Degradation products were identified by high-resolution ESI-MS. The interaction of ( 1 ) and ( 2 ) with the products of solvent radiolysis was established to be the most probable mechanism of ligand destruction. Here we present experimental confirmation of the theoretical calculation of organic ligands' radiolytic degradation.