A relativistic DFT study of cyclopentadienyl actinide complexes with no transition-metal analogues

摘要: Abstract The geometry and electronic structure of several tris tetrakis-cyclopentadienyl thorium uranium complexes have been investigated using Density Functional theory (DFT) calculations in the framework relativistic zeroth-order regular approximation (ZORA) implemented ADF (Amsterdam density functional) program. In all cases, important interaction between metal 5f orbitals Cp3 moiety is brought to light. However, coordination with a fourth ligand like H− or Cl− leading Cp3AnL species involves mainly 6d orbitals, whereas case L = Cp−, act also efficiently. actinide are more efficient than for bonding. Cyclopentadienyl donation enhanced when ion charge increases. Finally, our indicate that Cp3UH could be thermodynamically stable, although it has not yet synthesized.