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Elsevier, Procedia Chemistry, (21), p. 509-516, 2016

DOI: 10.1016/j.proche.2016.10.071

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Simulation of UV/Vis Spectra of CyMe4BTBP and Some of its Degradation Products

Journal article published in 2016 by Tomáš Koubský, Holger Schmidt, Giuseppe Modolo, Ladislav Kalvoda
This paper is available in a repository.
This paper is available in a repository.

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Data provided by SHERPA/RoMEO

Abstract

Wet extraction and selective separation methods of actinide elements from highly active spent nuclear fuel constitutes a key step in the current waste reprocessing technologies. The quadridentate 6,6‘-bis(1,2,4-triazin-3-yl)-2,2‘-bipyridine ligands (BTBPs) form a very promising group of extraction agents investigated at recent. Radiation decay process of one of the BTBPs representatives, CyMe4BTBP, is indirectly analyzed by simulating the UV-Visible absorption spectra of the original compound and one proposed possible CyMe4BTBP and 1-octanol adduct and comparing the obtained courses with experimentally observed data. Ab-initio TDDFT approach using 6-31++G(d,p) basis set and wB97X, CAM-B3LYP, LC-wPBE functionals is applied. Partial agreement of the simulated and experimental data is found and discussed.