Real space electron delocalization, resonance, and aromaticity in chemistry

The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by investigating saddle points of the all-electron prob...

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Autores principales:	Leonard Reuter, Arne Lüchow
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/9346eb059dcc47c48c1ab6fb1c47fbfe
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spelling	oai:doaj.org-article:9346eb059dcc47c48c1ab6fb1c47fbfe2021-12-02T18:50:59ZReal space electron delocalization, resonance, and aromaticity in chemistry10.1038/s41467-021-25091-82041-1723https://doaj.org/article/9346eb059dcc47c48c1ab6fb1c47fbfe2021-08-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-25091-8https://doaj.org/toc/2041-1723The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by investigating saddle points of the all-electron probability density.Leonard ReuterArne LüchowNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Leonard Reuter Arne Lüchow Real space electron delocalization, resonance, and aromaticity in chemistry
description	The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions. Here the authors propose a redefinition of these concepts from first-principles by investigating saddle points of the all-electron probability density.
format	article
author	Leonard Reuter Arne Lüchow
author_facet	Leonard Reuter Arne Lüchow
author_sort	Leonard Reuter
title	Real space electron delocalization, resonance, and aromaticity in chemistry
title_short	Real space electron delocalization, resonance, and aromaticity in chemistry
title_full	Real space electron delocalization, resonance, and aromaticity in chemistry
title_fullStr	Real space electron delocalization, resonance, and aromaticity in chemistry
title_full_unstemmed	Real space electron delocalization, resonance, and aromaticity in chemistry
title_sort	real space electron delocalization, resonance, and aromaticity in chemistry
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9346eb059dcc47c48c1ab6fb1c47fbfe
work_keys_str_mv	AT leonardreuter realspaceelectrondelocalizationresonanceandaromaticityinchemistry AT arneluchow realspaceelectrondelocalizationresonanceandaromaticityinchemistry
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Real space electron delocalization, resonance, and aromaticity in chemistry

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