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

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.