Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence
Year: 2007
Type: article
Abstract: Natural orbitals for chemical valence (NOCV) have been used to characterize donor–acceptor properties of ligands in model nickel(II) complexes. NOCV allows for separation of ligand → metal and metal → ligand electron transfer processes (Dewar–Chatt–Duncanson model). Bonding between the ligand X = CN −, PH 3, NH 3, C 2 H 4, CO, CS, N 2, NO + and the metal-containing fragment in the [Ni L 3 ] 2+ complexes (L = NH 3, CO) have been discussed. For both σ-donation and π-back-bonding, the resulting orders of ligands are in a qualitative agreement with those commonly accepted. However, it was also demonstrated that the influence of the metal-containing fragment can be substantial, changing the relative donor–acceptor characteristics of different ligands.
Source: Organometallics
DOI: 10.1021/om700754n
Authors: Mariusz Mitoraj, Artur Michalak
Institution: Jagiellonian University
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2075909617