A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) moiety: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands

Anna C. Hillier; William J. Sommer; Ben S. Yong; Jeffrey L. Petersen; Luigi Cavallo; Steven P. Nolan

doi:10.1021/om034016k

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

Anna C. Hillier, William J. Sommer, Ben S. Yong, Jeffrey L. Petersen, Luigi Cavallo, Steven P. Nolan^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

391 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	4322-4326
Number of pages	5
Journal	Organometallics
Volume	22
Issue number	21
DOIs	https://doi.org/10.1021/om034016k
State	Published - Oct 13 2003
Externally published	Yes

ASJC Scopus subject areas

Inorganic Chemistry
Physical and Theoretical Chemistry
Organic Chemistry

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Hillier, A. C., Sommer, W. J., Yong, B. S., Petersen, J. L., Cavallo, L., & Nolan, S. P. (2003). A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η⁵-C₅Me₅) moiety: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands. Organometallics, 22(21), 4322-4326. https://doi.org/10.1021/om034016k

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title = "A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) moiety: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands",

abstract = "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.",

author = "Hillier, {Anna C.} and Sommer, {William J.} and Yong, {Ben S.} and Petersen, {Jeffrey L.} and Luigi Cavallo and Nolan, {Steven P.}",

year = "2003",

month = oct,

day = "13",

doi = "10.1021/om034016k",

language = "English (US)",

volume = "22",

pages = "4322--4326",

journal = "Organometallics",

issn = "0276-7333",

publisher = "American Chemical Society",

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}

Hillier, AC, Sommer, WJ, Yong, BS, Petersen, JL, Cavallo, L & Nolan, SP 2003, 'A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η⁵-C₅Me₅) moiety: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands', Organometallics, vol. 22, no. 21, pp. 4322-4326. https://doi.org/10.1021/om034016k

A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η⁵-C₅Me₅) moiety: Insight into stereoelectronic differences between unsaturated and saturated NHC ligands. / Hillier, Anna C.; Sommer, William J.; Yong, Ben S. et al.
In: Organometallics, Vol. 22, No. 21, 13.10.2003, p. 4322-4326.

Research output: Contribution to journal › Article › peer-review

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T1 - A combined experimental and theoretical study examining the binding of N-heterocyclic carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) moiety

T2 - Insight into stereoelectronic differences between unsaturated and saturated NHC ligands

AU - Hillier, Anna C.

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AU - Petersen, Jeffrey L.

AU - Cavallo, Luigi

AU - Nolan, Steven P.

PY - 2003/10/13

Y1 - 2003/10/13

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