DFT study of oxo-functionalized pentavalent dioxouranium complexes: Structure, bonding, ligand exchange, dimerization, and U(V)/U(IV) reduction of OUOH and OUOSiH₃ complexes

Keyphrases

• Complex Structure 100%
• Density Functional Theory 100%
• Dimerization 100%
• Ligand Exchange 100%
• U(IV) 100%
• Oxofunctionalization 100%
• Pentavalent 100%
• Dioxouranium 100%
• D-orbital 50%
• Bond Order 50%
• Binuclear Complexes 50%
• Equatorial Region 50%
• Redox Potential 33%
• Uranyl 33%
• Dramatic Effect 33%
• Diamond 16%
• Electronic Structure 16%
• Electronic Properties 16%
• Redox-active Ligands 16%
• Scalar 16%
• Structural Properties 16%
• Electron Density 16%
• Density Functional Calculations 16%
• Atomic Orbitals 16%
• Uranium 16%
• Hexavalent 16%
• U-O Bond Length 16%
• Relativistic Density Functional Theory 16%
• Butterfly-shaped 16%

Chemistry

• Dimerization 100%
• Density Functional Theory Study 100%
• Bond Order 100%
• Redox Potential 66%
• Uranium Dioxide 66%
• formation 66%
• Electronic State 33%
• Bond Length 33%
• Electronic Property 33%
• Atomic Orbital 33%
• Uranium 33%
• Oxo Group 33%
• Electron Density 33%
• Density Functional Theory 33%