Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K)
Тип публикации: Journal Article
Дата публикации: 2018-03-05
scimago Q2
wos Q1
БС1
SJR: 0.737
CiteScore: 6.1
Impact factor: 3.6
ISSN: 00223263, 15206904
PubMed ID:
29505724
Organic Chemistry
Краткое описание
Transition-metal-free C-vinylation of acetone with phenylacetylene catalyzed by superbases MOH/DMSO and tBuOM/DMSO (M = Na, K) has been theoretically evaluated in the B3LYP/6-311++G**//B3LYP/6-31+G* approach to rationalize similarities and differences in activity of the above catalytic systems. The close solvate surroundings of sodium and potassium tert-butoxides have been studied. Formation of tBuOM· nDMSO complexes and their structure and thermodynamic stability are discussed in comparison with similar complexes of alkali-metal hydroxides MOH· nDMSO. Activation barriers of the title reaction in the presence of tBuOM· nDMSO complexes are found to be less than those with MOH· nDMSO complexes participating.
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Orel V. B. et al. Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K) // Journal of Organic Chemistry. 2018. Vol. 83. No. 7. pp. 3719-3726.
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Orel V. B., Vitkovskaya N., Kobychev V., Trofimov B. A. Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K) // Journal of Organic Chemistry. 2018. Vol. 83. No. 7. pp. 3719-3726.
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TY - JOUR
DO - 10.1021/acs.joc.8b00071
UR - https://doi.org/10.1021/acs.joc.8b00071
TI - Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K)
T2 - Journal of Organic Chemistry
AU - Orel, Vladimir B
AU - Vitkovskaya, Nadezhda
AU - Kobychev, Vladimir
AU - Trofimov, B. A.
PY - 2018
DA - 2018/03/05
PB - American Chemical Society (ACS)
SP - 3719-3726
IS - 7
VL - 83
PMID - 29505724
SN - 0022-3263
SN - 1520-6904
ER -
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@article{2018_Orel,
author = {Vladimir B Orel and Nadezhda Vitkovskaya and Vladimir Kobychev and B. A. Trofimov},
title = {Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K)},
journal = {Journal of Organic Chemistry},
year = {2018},
volume = {83},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/acs.joc.8b00071},
number = {7},
pages = {3719--3726},
doi = {10.1021/acs.joc.8b00071}
}
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MLA
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Orel, Vladimir B., et al. “Transition-Metal-Free C-Vinylation of Ketones with Acetylenes: A Quantum-Chemical Rationalization of Similarities and Differences in Catalysis by Superbases MOH/DMSO and tBuOM/DMSO (M = Na, K).” Journal of Organic Chemistry, vol. 83, no. 7, Mar. 2018, pp. 3719-3726. https://doi.org/10.1021/acs.joc.8b00071.
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