Electron Delocalization Mediates the Metal-Dependent Capacity for CH/π Interactions of Acetylacetonato Chelates

• Published in: Inorganic chemistry Vol. 45; no. 12; pp. 4755 - 4763
• Main Authors: Milčič, Miloš K, Medaković, Vesna B, Sredojević, Dušan N, Juranić, Nenad O, Zarić, Snežana D
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12-06-2006
• ISSN: 0020-1669; 1520-510X
• DOI: 10.1021/ic051926g

CH/π interactions between the coordinated acetylacetonato ligand and phenyl rings were analyzed in the crystal structures from the Cambridge Structural Database and by quantum chemical calculations. The acetylacetonato ligand may engage in two types of interactions:  it can be hydrogen atom donor or acceptor. The analysis of crystal structures and calculations show that interactions with the acetylacetonato ligand acting as hydrogen atom donor depend on the metal in an acetylacetonato chelate ring; the chelate rings with soft metals make stronger interactions. The same trend was not observed in the interactions where the acetylacetonato chelate ring acts as the hydrogen atom acceptor.