Quantum relativistic investigation about the coordination and bonding effects of different ligands on uranyl complexes

Keyphrases

• Electronic Transitions 100%
• Uranyl Complexes 100%
• Coordination Effect 100%
• Uranyl 100%
• Bonding Effect 100%
• Solvent Effect 50%
• Time-dependent Density Functional Theory 50%
• Relativistic Density Functional Theory 50%
• Acetonitrile 50%
• Spin-orbit Coupling 50%
• MPW1PW91 50%
• Chloride 50%
• Relativistic Effects 50%
• Conductor-like Screening Model for Real Solvents (COSMO-RS) 50%
• Geometry Optimization 50%
• Raman Spectra 50%
• Irreducible Representation 50%
• Frequency Analysis 50%
• Excitation Energy 50%
• Cyanide 50%
• Coordination Chemistry 50%
• Fluoride 50%
• Counterion 50%
• Dication 50%
• Carbonate 50%
• Donor Ligands 50%
• IR Spectra 50%
• Isocyanide 50%
• Acceptor Ligand 50%
• Double Groups 50%
• PBE Functional 50%
• EXAFS Spectra 50%
• Uranyl Ion 50%
• Experimental IR 50%
• UO22+ 50%

Chemistry

• Electronic Transition 100%
• Density Functional Theory 50%
• Solvent Effect 50%
• Donor 50%
• Time-Dependent Density Functional Theory 50%
• Acetonitrile 50%
• Spin-Orbit Coupling 50%
• Coordination Chemistry 50%
• Raman Spectrum 50%
• Counterion 50%
• Isocyanide 50%
• IR Spectrum 50%
• Extended X Ray Absorption Fine Structure Spectrum 50%