Pressure-Induced Spin Transition and Emergence of φ Bond in Actinide Sandwich Complexes AnIII(COT)2-/AnIV(COT)2 (An =U, Np, Pu)

Key Points

• This research aims to investigate how pressure affects bonding properties in actinide sandwich complexes, particularly focusing on the formation of φ bonds.
• Utilized relativistic density functional theory (DFT) calculations to study bonding properties under varying pressure conditions.
• Examined actinide sandwich complexes of AnIII(COT)2 and AnIV(COT)2 with An being U, Np, and Pu.
• Identified that pressure enhances spin transition in actinide compounds, leading to new bonding types.
• Demonstrated the emergence of φ bonds due to increased metal-ligand orbital interactions under pressure.