Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes
Publication type: Journal Article
Publication date: 2014-01-01
scimago Q2
wos Q1
SJR: 0.653
CiteScore: 6.0
Impact factor: 3.3
ISSN: 14779226, 14779234
PubMed ID:
24429590
Inorganic Chemistry
Abstract
Homocoupling of terminal alkynes into trienediyl complexes by alkyl samarocenes is known experimentally. By means of computational techniques, we investigated the mechanism of this reaction in detail. The overall reaction sequence is: σ-bond metathesis, dimerisation of metallocenes, and homocoupling of two acetylides into trienediyl. We show that the rate-determining step corresponds to the homocoupling of two anionic acetylides. This coupling takes place at a bis-samarocene dimer complex in which the bridging mode of the two acetylide moieties is critical for the reaction to proceed. The limited energy barrier for the homocoupling of the carbanions originates from a synergistic effect of the two samarium centres within the dimer. Variation of the steric demand of both substrates and lanthanocenes allowed rationalising all the experimental data available for these systems.
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11
Total citations:
11
Citations from 2025:
1
(9.09%)
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GOST
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Kefalidis C. E., Perrin L., Maron L. Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes // Dalton Transactions. 2014. Vol. 43. No. 11. p. 4520.
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Kefalidis C. E., Perrin L., Maron L. Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes // Dalton Transactions. 2014. Vol. 43. No. 11. p. 4520.
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RIS
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TY - JOUR
DO - 10.1039/c3dt52937a
UR - https://doi.org/10.1039/c3dt52937a
TI - Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes
T2 - Dalton Transactions
AU - Kefalidis, Christos E
AU - Perrin, L.
AU - Maron, Laurent
PY - 2014
DA - 2014/01/01
PB - Royal Society of Chemistry (RSC)
SP - 4520
IS - 11
VL - 43
PMID - 24429590
SN - 1477-9226
SN - 1477-9234
ER -
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BibTex (up to 50 authors)
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@article{2014_Kefalidis,
author = {Christos E Kefalidis and L. Perrin and Laurent Maron},
title = {Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes},
journal = {Dalton Transactions},
year = {2014},
volume = {43},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/c3dt52937a},
number = {11},
pages = {4520},
doi = {10.1039/c3dt52937a}
}
Cite this
MLA
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Kefalidis, Christos E., et al. “Computational insights into carbon–carbon homocoupling reactions mediated by organolanthanide(iii) complexes.” Dalton Transactions, vol. 43, no. 11, Jan. 2014, p. 4520. https://doi.org/10.1039/c3dt52937a.
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