Journal Article

FZJ-2016-07089

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Simulation of UV/Vis Spectra of CyMe4BTBP and Some of its Degradation Products

Koubský, T. (Corresponding author) ; Schmidt, H.FZJ* ; Modolo, G.FZJ* ; Kalvoda, L.

2016
Elsevier Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/13120  doi:10.1016/j.proche.2016.10.071

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.

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Contributing Institute(s):

1. Nukleare Entsorgung und Reaktorsicherheit (IEK-6)

Research Program(s):

1. 161 - Nuclear Waste Management (POF3-161) (POF3-161)
2. SACSESS - Safety of ACtinide Separation proceSSes (323282) (323282)
3. HITEC - Helmholtz Interdisciplinary Doctoral Training in Energy and Climate Research (HITEC) (HITEC-20170406) (HITEC-20170406)

Appears in the scientific report 2016

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