@article{30ab121859d940798b4f58a67c3fc419,
title = "Computational study on the iodobenzene-catalyzed oxidative cyclization of a δ-alkynyl β-ketoester",
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.",
keywords = "DFT calculations, Iodine compounds, Catalysis, Organic Chemistry, Hypervalent iodine, DFT, Alkyne, cyclization, alkyne",
author = "Smaher Butt and Arantxa Rodriguez and Jean-Marc Sotiropoulos and Wesley Moran",
note = "Funding Information: We thank the Royal Society of Chemistry for a JWT Jones Travelling Fellowship (A.R.), the University of Huddersfield for funding of a studentship (S.B.), and the Universit{\'e} de Pau et des Pays de l ??dour for access to their computer cluster. Publisher Copyright: {\textcopyright} AUTHOR(S).",
year = "2022",
month = jun,
day = "12",
doi = "10.24820/ark.5550190.p011.745",
language = "English",
volume = "2022",
pages = "19--26",
journal = "Arkivoc",
issn = "1551-7004",
publisher = "Arkat USA",
number = "7",
}