Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation†
Abstract
Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M = Sc–Ni, Y–Mo, Re, Ru–Pd). Depending on the electron-richness of the molecule, indenyl adopts various hapticities, some of them involving full or partial coordination of the C6 ring. Our results suggest that a judicious choice of substituents on the