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Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

(2013) DALTON TRANSACTIONS. 42(20). p.7312-7317
Author
Organization
Abstract
A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol(-1). This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event.
Keywords
N-HETEROCYCLIC CARBENE, RING-CLOSING METATHESIS, GAUSSIAN-BASIS SETS, NONCOVALENT INTERACTIONS, THEORETICAL PERSPECTIVE, MOLECULAR-INTERACTIONS, EFFICIENT CATALYSTS, COMPLEXES RELEVANT, ATOMS LI, LIGANDS

Citation

Please use this url to cite or link to this publication:

MLA
Falivene, Laura, et al. “Energetics of the Ruthenium-Halide Bond in Olefin Metathesis (Pre)Catalysts.” DALTON TRANSACTIONS, vol. 42, no. 20, 2013, pp. 7312–17.
APA
Falivene, L., Poater, A., Cazin, C., Slugovc, C., & Cavallo, L. (2013). Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts. DALTON TRANSACTIONS, 42(20), 7312–7317.
Chicago author-date
Falivene, Laura, Albert Poater, Catherine Cazin, Christian Slugovc, and Luigi Cavallo. 2013. “Energetics of the Ruthenium-Halide Bond in Olefin Metathesis (Pre)Catalysts.” DALTON TRANSACTIONS 42 (20): 7312–17.
Chicago author-date (all authors)
Falivene, Laura, Albert Poater, Catherine Cazin, Christian Slugovc, and Luigi Cavallo. 2013. “Energetics of the Ruthenium-Halide Bond in Olefin Metathesis (Pre)Catalysts.” DALTON TRANSACTIONS 42 (20): 7312–7317.
Vancouver
1.
Falivene L, Poater A, Cazin C, Slugovc C, Cavallo L. Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts. DALTON TRANSACTIONS. 2013;42(20):7312–7.
IEEE
[1]
L. Falivene, A. Poater, C. Cazin, C. Slugovc, and L. Cavallo, “Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts,” DALTON TRANSACTIONS, vol. 42, no. 20, pp. 7312–7317, 2013.
@article{8536943,
  abstract     = {A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol(-1). This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event.},
  author       = {Falivene, Laura and Poater, Albert and Cazin, Catherine and Slugovc, Christian and Cavallo, Luigi},
  issn         = {1477-9226},
  journal      = {DALTON TRANSACTIONS},
  keywords     = {N-HETEROCYCLIC CARBENE,RING-CLOSING METATHESIS,GAUSSIAN-BASIS SETS,NONCOVALENT INTERACTIONS,THEORETICAL PERSPECTIVE,MOLECULAR-INTERACTIONS,EFFICIENT CATALYSTS,COMPLEXES RELEVANT,ATOMS LI,LIGANDS},
  language     = {eng},
  number       = {20},
  pages        = {7312--7317},
  title        = {Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts},
  url          = {http://dx.doi.org/10.1039/c2dt32277c},
  volume       = {42},
  year         = {2013},
}

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