Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence

摘要: Natural orbitals for chemical valence (NOCV) have been used to characterize donor–acceptor properties of ligands in model nickel(II) complexes. NOCV allows separation ligand → metal and electron transfer processes (Dewar–Chatt–Duncanson model). Bonding between the X = CN−, PH3, NH3, C2H4, CO, CS, N2, NO+ metal-containing fragment [Ni L3]2+ complexes (L CO) discussed. For both σ-donation π-back-bonding, resulting orders are a qualitative agreement with those commonly accepted. However, it was also demonstrated that influence can be substantial, changing relative characteristics different ligands.