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Mechanistic insights into intermolecular cyclization of ring-fused benzocyclobutenols with alkynes catalyzed by [{Ir(OMe)COD}2]

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Abstract

A mechanism study of iridium-catalyzed intermolecular cyclization of ring-fused benzocyclobutenols with alkynes is described using density functional theory (DFT). Possible transition states with relatively low barriers have been achieved in the presence of [{Ir(OMe)COD}2]. Noncovalent interaction (NCI) analyses show a favorable cooperative noncovalent interaction (C–H⋯π interactions) between the cyclohexyl group of substrates and the aromatic ring of alkynes.

Graphical abstract: Mechanistic insights into intermolecular cyclization of ring-fused benzocyclobutenols with alkynes catalyzed by [{Ir(OMe)COD}2]

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Publication details

The article was received on 18 Dec 2018, accepted on 30 Jan 2019 and first published on 04 Feb 2019


Article type: Research Article
DOI: 10.1039/C8QO01371C
Citation: Org. Chem. Front., 2019, Advance Article

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    Mechanistic insights into intermolecular cyclization of ring-fused benzocyclobutenols with alkynes catalyzed by [{Ir(OMe)COD}2]

    Y. Zhao, P. Wang, Y. Gao, C. Zhu, W. Liu and Y. Wang, Org. Chem. Front., 2019, Advance Article , DOI: 10.1039/C8QO01371C

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