Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

Recently an iron catalyst was developed to catalyze an oxa-Diels-Alder reaction, whose mechanism is unclear yet. Here the authors combine DFT and molecular dynamics simulations with experimental studies to elucidate the unusual iron effect on kinetic isotope effect and dynamics in this reaction.

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Autores principales:	Yuhong Yang, Xiaoyong Zhang, Li-Ping Zhong, Jialing Lan, Xin Li, Chuang-Chuang Li, Lung Wa Chung
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/6a64fd8a1a0346aa996e25ed39b82516
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spelling	oai:doaj.org-article:6a64fd8a1a0346aa996e25ed39b825162021-12-02T15:39:16ZUnusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes10.1038/s41467-020-15599-w2041-1723https://doaj.org/article/6a64fd8a1a0346aa996e25ed39b825162020-04-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-15599-whttps://doaj.org/toc/2041-1723Recently an iron catalyst was developed to catalyze an oxa-Diels-Alder reaction, whose mechanism is unclear yet. Here the authors combine DFT and molecular dynamics simulations with experimental studies to elucidate the unusual iron effect on kinetic isotope effect and dynamics in this reaction.Yuhong YangXiaoyong ZhangLi-Ping ZhongJialing LanXin LiChuang-Chuang LiLung Wa ChungNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Yuhong Yang Xiaoyong Zhang Li-Ping Zhong Jialing Lan Xin Li Chuang-Chuang Li Lung Wa Chung Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
description	Recently an iron catalyst was developed to catalyze an oxa-Diels-Alder reaction, whose mechanism is unclear yet. Here the authors combine DFT and molecular dynamics simulations with experimental studies to elucidate the unusual iron effect on kinetic isotope effect and dynamics in this reaction.
format	article
author	Yuhong Yang Xiaoyong Zhang Li-Ping Zhong Jialing Lan Xin Li Chuang-Chuang Li Lung Wa Chung
author_facet	Yuhong Yang Xiaoyong Zhang Li-Ping Zhong Jialing Lan Xin Li Chuang-Chuang Li Lung Wa Chung
author_sort	Yuhong Yang
title	Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
title_short	Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
title_full	Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
title_fullStr	Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
title_full_unstemmed	Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes
title_sort	unusual kie and dynamics effects in the fe-catalyzed hetero-diels-alder reaction of unactivated aldehydes and dienes
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/6a64fd8a1a0346aa996e25ed39b82516
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Unusual KIE and dynamics effects in the Fe-catalyzed hetero-Diels-Alder reaction of unactivated aldehydes and dienes

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