Abstract
The iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester has been investigated by density functional theory (DFT) calculations at the CPCM(acetonitrile)/B3LYP/6-311++G(d,p)//B3LYP/SDD(I) levels. Three different mechanisms were considered for this process, and of the three, activation of the alkyne by a hypervalent iodine species followed by cyclization was found to be the most likely pathway based upon our computational results.
Original language | English |
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Pages (from-to) | 19-26 |
Number of pages | 8 |
Journal | Arkivoc |
Volume | 2022 |
Issue number | vii |
Early online date | 12 Jun 2022 |
DOIs | |
Publication status | Published - 12 Jun 2022 |