ArticleJournal of molecular modeling2018
Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides.
Article in Journal of molecular modeling, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- DFT study on the synthesis of trifluoroacetophenone from palladium complex LJournal of molecular modeling · 2022Article
- Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin.Journal of molecular modeling · 2020Article
- Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligands.Journal of molecular modeling · 2019Article
- Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes.Journal of molecular modeling · 2019Article
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4 authors.
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Abstract
The reaction mechanism of Ru-catalyzed cycloisomerization of 2-alkynylanilides to 3-substituted indole or 2-substituted indole was analyzed at the B3LYP level of density functional theory. The solvation effect of the system was also considered by SMD model. The calculation results show that the reaction system first forms a ruthenium π-alkyne complex. On the one hand, the cyclization reaction of the amino group and the alkyne carbon in the reaction precursor complex directly forms the 2-substituted indole product. On the other hand, the benzene ring in the reaction complex undergoes 1,2-carbon migration on the C≡C triple bond to form the vinylidene complex. After cyclization and hydrogen transfer, the catalyst is regenerated to obtain 3-substituted indole product. The latter reaction process has relatively lower activation free energy and is also the main reaction channel for this reaction, which is consistent with published experimental results. This study provides a reasonable reaction mechanism and effective experimental supplement.
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