title: Orbital-like motion of hydride ligands around low-coordinate metal centers.
abstract: Hydrogen atoms in the coordination sphere of a transition metal are highly mobile ligands. Here, a new type of dynamic process involving hydrides has been characterized by computational means. This dynamic event consists of an orbital-like motion of hydride ligands around low-coordinate metal centers containing N-heterocyclic carbenes. The hydride movement around the carbene-metal-carbene axis is the lowest energy mode connecting energy equivalent isomers. This understanding provides crucial information for the interpretation of NMR spectra.
authors.affiliation: Departament de Química, Centro de Innovación en Química Avanzada (ORFEO-CINQA), Universitat Autònoma de Barcelona, Campus UAB, 08193 Cerdanyola del Vallès (Spain).
authors.forename: Manuel A
authors.initials: MA
authors.lastname: Ortuño
authors.forename: Pietro
authors.initials: P
authors.lastname: Vidossich
authors.forename: Salvador
authors.initials: S
authors.lastname: Conejero
authors.forename: Agustí
authors.initials: A
authors.lastname: Lledós
keywords: agostic interactions; carbene ligands; coordination modes; fluxionality; hydrides