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

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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Veröffentlicht in:Organometallics 2003-10, Vol.22 (21), p.4322-4326
Hauptverfasser: Hillier, Anna C, Sommer, William J, Yong, Ben S, Petersen, Jeffrey L, Cavallo, Luigi, Nolan, Steven P
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container_end_page 4326
container_issue 21
container_start_page 4322
container_title Organometallics
container_volume 22
creator Hillier, Anna C
Sommer, William J
Yong, Ben S
Petersen, Jeffrey L
Cavallo, Luigi
Nolan, Steven P
description 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.
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title 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
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