Calculating curly arrows from ab initio wavefunctions

Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron...

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Autores principales:	Yu Liu, Philip Kilby, Terry J. Frankcombe, Timothy W. Schmidt
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/49882aac2f894212b72b794e03928fe1
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spelling	oai:doaj.org-article:49882aac2f894212b72b794e03928fe12021-12-02T17:32:47ZCalculating curly arrows from ab initio wavefunctions10.1038/s41467-018-03860-22041-1723https://doaj.org/article/49882aac2f894212b72b794e03928fe12018-04-01T00:00:00Zhttps://doi.org/10.1038/s41467-018-03860-2https://doaj.org/toc/2041-1723Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron motion depicted by curly arrows.Yu LiuPhilip KilbyTerry J. FrankcombeTimothy W. SchmidtNature PortfolioarticleScienceQENNature Communications, Vol 9, Iss 1, Pp 1-7 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Yu Liu Philip Kilby Terry J. Frankcombe Timothy W. Schmidt Calculating curly arrows from ab initio wavefunctions
description	Despite being essential to organic chemistry, the curly arrow notation of reaction mechanisms has been treated with suspicion due to its unclear connection with quantum mechanics. Here, the authors show that analysis of wavefunction 'tiles' along a reaction coordinate reveals the electron motion depicted by curly arrows.
format	article
author	Yu Liu Philip Kilby Terry J. Frankcombe Timothy W. Schmidt
author_facet	Yu Liu Philip Kilby Terry J. Frankcombe Timothy W. Schmidt
author_sort	Yu Liu
title	Calculating curly arrows from ab initio wavefunctions
title_short	Calculating curly arrows from ab initio wavefunctions
title_full	Calculating curly arrows from ab initio wavefunctions
title_fullStr	Calculating curly arrows from ab initio wavefunctions
title_full_unstemmed	Calculating curly arrows from ab initio wavefunctions
title_sort	calculating curly arrows from ab initio wavefunctions
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/49882aac2f894212b72b794e03928fe1
work_keys_str_mv	AT yuliu calculatingcurlyarrowsfromabinitiowavefunctions AT philipkilby calculatingcurlyarrowsfromabinitiowavefunctions AT terryjfrankcombe calculatingcurlyarrowsfromabinitiowavefunctions AT timothywschmidt calculatingcurlyarrowsfromabinitiowavefunctions
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Calculating curly arrows from ab initio wavefunctions

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