Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

The H+CH4substitution reaction is the simplest reaction occurring via the Walden inversion mechanism. Here, the authors perform a theoretical study of the reaction and uncover the important effect of the umbrella motion of the non-reacting methyl group on the reaction dynamics.

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Autores principales:	Zhiqiang Zhao, Zhaojun Zhang, Shu Liu, Dong H Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/51de15a3b64a4a4689d7256a79209e38
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spelling	oai:doaj.org-article:51de15a3b64a4a4689d7256a79209e382021-12-02T15:38:31ZDynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism10.1038/ncomms145062041-1723https://doaj.org/article/51de15a3b64a4a4689d7256a79209e382017-02-01T00:00:00Zhttps://doi.org/10.1038/ncomms14506https://doaj.org/toc/2041-1723The H+CH4substitution reaction is the simplest reaction occurring via the Walden inversion mechanism. Here, the authors perform a theoretical study of the reaction and uncover the important effect of the umbrella motion of the non-reacting methyl group on the reaction dynamics.Zhiqiang ZhaoZhaojun ZhangShu LiuDong H ZhangNature PortfolioarticleScienceQENNature Communications, Vol 8, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Zhiqiang Zhao Zhaojun Zhang Shu Liu Dong H Zhang Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
description	The H+CH4substitution reaction is the simplest reaction occurring via the Walden inversion mechanism. Here, the authors perform a theoretical study of the reaction and uncover the important effect of the umbrella motion of the non-reacting methyl group on the reaction dynamics.
format	article
author	Zhiqiang Zhao Zhaojun Zhang Shu Liu Dong H Zhang
author_facet	Zhiqiang Zhao Zhaojun Zhang Shu Liu Dong H Zhang
author_sort	Zhiqiang Zhao
title	Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
title_short	Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
title_full	Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
title_fullStr	Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
title_full_unstemmed	Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism
title_sort	dynamical barrier and isotope effects in the simplest substitution reaction via walden inversion mechanism
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/51de15a3b64a4a4689d7256a79209e38
work_keys_str_mv	AT zhiqiangzhao dynamicalbarrierandisotopeeffectsinthesimplestsubstitutionreactionviawaldeninversionmechanism AT zhaojunzhang dynamicalbarrierandisotopeeffectsinthesimplestsubstitutionreactionviawaldeninversionmechanism AT shuliu dynamicalbarrierandisotopeeffectsinthesimplestsubstitutionreactionviawaldeninversionmechanism AT donghzhang dynamicalbarrierandisotopeeffectsinthesimplestsubstitutionreactionviawaldeninversionmechanism
_version_	1718386172365897728

Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

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