Covalent or not? Energy decomposition analysis of metal–metal bonding in alkaline-Earth dimetallocene complexes

摘要: Abstract The geometries, metal–metal bond dissociation energies of Group 2 dimetallocene complexes M2(η5–C5H5)2 (M = Be, Mg, Ca, Sr and Ba) have been calculated using density functional theory at the BP86 level with TZ2P basis sets. nature bonding has analyzed an energy decomposition method. results revealed that M–M binding interactions in these nonpolar alkaline-Earth metal more ionic character than covalent character, rather sole bond. Molecular orbital calculations indicate that, for heavier (Ca, compounds, substantial (n − 1)d is found δ between cyclopentadiene (Cp) ring, while there few interaction due to longer distance.