A Combined Experimental and Theoretical Study Examining the Binding of N-Heterocyclic Carbenes (NHC) to the CpRuCl (Cp = η5-C5Me5) Moiety:  Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands

Combined solution calorimetric and quantum mechanics studies of reactions involving saturated and unsaturated N-heterocyclic carbene (NHC) ligands show that the difference in their relative bond dissociation energies is very small (1 kcal·mol-1). Structural and computational studies reveal small met...

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Bibliographic Details
Published in:Organometallics 2003-10, Vol.22 (21), p.4322-4326
Main Authors: Hillier, Anna C, Sommer, William J, Yong, Ben S, Petersen, Jeffrey L, Cavallo, Luigi, Nolan, Steven P
Format: Article
Language:English
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Summary:Combined solution calorimetric and quantum mechanics studies of reactions involving saturated and unsaturated N-heterocyclic carbene (NHC) ligands show that the difference in their relative bond dissociation energies is very small (1 kcal·mol-1). Structural and computational studies reveal small metric parameter differences. These observations in conjunction with relative reactivity profiles of NHC-modified ruthenium-based olefin metathesis catalysts suggest that very small changes in the donor properties of the NHC ligands can translate into significant differences in catalytic properties.
ISSN:0276-7333
1520-6041
DOI:10.1021/om034016k