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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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| Escorihuela Fuentes, Jorge; Looijen, Wilhelmus J. E.; Wang, Xiao; Aquino, Adelia J. A.; Lischka, Hans; Zuilhof, Han | |||
| Aquest document és un/a article, creat/da en: 2020 | |||
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| 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. | |||
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