Synthesis and Vibrational Identification of the Uranyl Peroxodicarbonato UO 2 (O 2 )(CO 3 ) 2 4– : Insights into Peroxide-Carbonate Bonding from 18 O Labeling, DFT, and QTAIM Analysis

Key Points

• The aim is to elucidate the bonding characteristics of the uranyl peroxocarbonato complex using vibrational spectroscopy and theoretical analysis.
• Synthesis of uranyl peroxodicarbonato complex
• Vibrational identification using FTIR spectroscopy
• DFT and QTAIM analysis to assess bonding and solvation effects.
• Infrared evidence of a uranyl peroxo-carbonato complex in aqueous solution was established.
• DFT calculations supported observed vibrational frequencies and isotope shifts.
• Findings clarify uranyl peroxo-carbonato speciation with implications for uranium fuel processing and waste stability.