کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4910972 1427898 2016 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Simulation of UV/Vis Spectra of CyMe4BTBP and Some of its Degradation Products
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Simulation of UV/Vis Spectra of CyMe4BTBP and Some of its Degradation Products
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Procedia Chemistry - Volume 21, 2016, Pages 509-516
نویسندگان
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