Pt(II) nitrile complexes: New insights on old complexes from a combined experimental and theoretical study

A combined experimental and theoretical study provides a rationale of the chemical and physical behavior for Pt(II)-acetonitrile and -benzonitrile complexes. The increased reactivity of the nitrile ligands, after coordination to Pt(II), can be explained by the energy decreasing of the ligands' LUMOs. The theoretical models are able to reproduce the spectroscopic observations and show an excellent agreement between crystallographic data and optimized structures, nicely supporting the proposed models.