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Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

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Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis

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dc.contributor.author	Escorihuela Fuentes, Jorge
dc.contributor.author	Looijen, Wilhelmus J. E.
dc.contributor.author	Wang, Xiao
dc.contributor.author	Aquino, Adelia J. A.
dc.contributor.author	Lischka, Hans
dc.contributor.author	Zuilhof, Han
dc.date.accessioned	2021-03-08T17:00:05Z
dc.date.available	2021-03-08T17:00:05Z
dc.date.issued	2020
dc.identifier.citation	Escorihuela Fuentes, Jorge Looijen, Wilhelmus J. E. Wang, Xiao Aquino, Adelia J. A. Lischka, Hans Zuilhof, Han 2020 Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis Journal of Organic Chemistry 85 21 13557 13566
dc.identifier.uri	https://hdl.handle.net/10550/78196
dc.description.abstract	The chemistry of strained unsaturated cyclic compounds has experienced remarkable growth in recent years via the development of metal−free click reactions. Among these reactions, the cycloaddition of cyclopropenes and their analogues to ortho-quinones has been established as a highly promising click reaction. The present work investigates the mechanism involved in the cycloaddition of strained dienes to ortho-quinones and structural factors that would influence this reaction. For this purpose, we use B97D density functional theory calculations throughout, and for relevant cases, we use spin component−scaled MP2 calculations and single−point domain-based local pair natural orbital coupled cluster (DLPNO-CCSD(T)) calculations. The outcomes are analyzed in detail using the distortion/interaction model, and suggestions for future experimental work are made.
dc.language.iso	eng
dc.relation.ispartof	Journal of Organic Chemistry, 2020, vol. 85, num. 21, p. 13557-13566
dc.subject	Química orgànica
dc.subject	Compostos orgànics
dc.title	Cycloaddition of Strained Cyclic Alkenes and Ortho-Quinones: A Distortion/Interaction Analysis
dc.type	journal article	es_ES
dc.date.updated	2021-03-08T17:00:06Z
dc.identifier.doi	10.1021/acs.joc.0c01674
dc.identifier.idgrec	143752
dc.rights.accessRights	open access	es_ES