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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)

التفاصيل البيبلوغرافية
العنوان: 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)
المؤلفون: Vladimir B. Orel, Vladimir B. Kobychev, Boris A. Trofimov, Nadezhda M. Vitkovskaya
المصدر: The Journal of Organic Chemistry. 83:3719-3726
بيانات النشر: American Chemical Society (ACS), 2018.
سنة النشر: 2018
مصطلحات موضوعية: Quantum chemical, 010405 organic chemistry, Potassium, Sodium, Organic Chemistry, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Medicinal chemistry, 0104 chemical sciences, Catalysis, chemistry.chemical_compound, Transition metal, chemistry, Phenylacetylene, Acetone, Chemical stability
الوصف: 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.
تدمد: 1520-6904
0022-3263
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c04a0d494dcd8d2bd93ed92239d1d196
https://doi.org/10.1021/acs.joc.8b00071
رقم الأكسشن: edsair.doi.dedup.....c04a0d494dcd8d2bd93ed92239d1d196
قاعدة البيانات: OpenAIRE
الوصف
تدمد:15206904
00223263