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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.
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Cites
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Cited by
Towards the online computer-aided design of catalytic pockets
Falivene, L., Cao, Z., Petta, A., Serra, L., Poater, A., Oliva, R., Scarano, V., & Cavallo, L. (2019) · Nature Chemistry · doi:10.1038/s41557-019-0319-5 · Cited by 1,290
Self-citationDíez-González, S., & Nolan, S. P. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.10.004 · Cited by 939
Self-citationHuynh, H. V., Han, Y., Jothibasu, R., & Yang, J. A. (2009) · Organometallics · doi:10.1021/om900667d · Cited by 379
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Determining the Ligand Properties of N‐Heterocyclic Carbenes from 77Se NMR Parameters
Verlinden, K., Buhl, H., Frank, W., & Ganter, C. (2015) · European Journal of Inorganic Chemistry · doi:10.1002/ejic.201500174 · Cited by 270
Metadata
- Authors
- Hillier, A. C., Sommer, W. J., Yong, B. S., Petersen, J. L., Cavallo, L., & Nolan, S. P.
- Venue
- Organometallics
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-09-19
- Volume
- 22
- Issue
- 21
- Pages
- 4322-4326
- ISSN
- 0276-7333 (ISSN-L)
- 1520-6041
- OpenAlex
- W2043656049
- Cited by
- 480
- References
- 1
- FWCI
- 7.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: 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. https://app.cochat.ai/papers/10.1021/om034016k
- The paper
- 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. https://doi.org/10.1021/om034016k
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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