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• W2072659003 abstract "The reaction mechanism of [CpRu(MeCN)3]PF6-catalyzed cyclization of terminal alkynals 1 to cycloalkenes 2 was investigated by means of density functional methods combined with polarizable continuum models. Calculations indicate that the coordination of the cationic catalyst [CpRu(CH3CN)2]+ to the carbon–carbon triple bond of the substrate 1 enhances the electrophilicity of alkynyl group, and the subsequent nucleophilic attack of the carbonyl oxygen to the electron-deficient alkyne forms ate complex IM2, which would further isomerize into 2H-oxete complex IM3. Then a replacement of MeCN by AcOH occurs, followed by two proton-migrations, which leads to a Fischer-type carbene complex IM6. Finally, a decarbonylation takes place leading to cycloalkene 2. The terminal alkynal is activated by its combination with ruthenium, which leads to a decrease in the natural bond orbital energy of π*(C1C2). The four-membered ring formation is the rate-controlling step. However, AcOH helps proton shift through coordination with metal center and decreases the reaction energy barriers. Throughout the reactions, all the RuII complexes obey the 18-electron-rule. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
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• W2072659003 date "2009-03-15" @default.
• W2072659003 modified "2023-09-27" @default.
• W2072659003 title "DFT study on Ru^II-catalyzed cyclization of terminal alkynals to cycloalkenes" @default.
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• W2072659003 doi "https://doi.org/10.1002/qua.21861" @default.
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