An–Imidophosphorane (An = U–Pu) Bond Covalency and Proton-Coupled Electron Transfer Thermodynamics Driven by Orbital Energy Matching

Key Points

• This research aims to understand the covalency of bonds and the thermodynamics of proton-coupled electron transfer in actinide complexes.
• Computational investigations of mid-actinide tetrahomoleptic complexes
• Analysis of electron-donating imidophosphorane ligands
• Examination of bond covalency and electron transfer dynamics
• Identified key factors influencing bond covalency in U–Pu complexes
• Demonstrated that orbital energy matching significantly affects thermodynamic behavior
• Revealed insights into electron transfer mechanisms driven by ligand interactions