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Angew Chem Int Ed Engl. 2014 Dec 15;53(51):14158-61. doi: 10.1002/anie.201407572. Epub 2014 Oct 19.

Orbital-like motion of hydride ligands around low-coordinate metal centers.

Author information

1
Departament de Química, Centro de Innovación en Química Avanzada (ORFEO-CINQA), Universitat Autònoma de Barcelona, Campus UAB, 08193 Cerdanyola del Vallès (Spain).

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.

KEYWORDS:

agostic interactions; carbene ligands; coordination modes; fluxionality; hydrides

PMID:
25327539
DOI:
10.1002/anie.201407572

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