Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding

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This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X 2 B 3 H 3 (X = BH - , P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close r...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2011
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n4_p979_Lobayan
http://hdl.handle.net/20.500.12110/paper_15499618_v7_n4_p979_Lobayan
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_15499618_v7_n4_p979_Lobayan2023-06-08T16:21:31Z Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding Bochicchio, Roberto Carlos This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X 2 B 3 H 3 (X = BH - , P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n4_p979_Lobayan http://hdl.handle.net/20.500.12110/paper_15499618_v7_n4_p979_Lobayan
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description This article provides a detailed study of the structure and bonding in closo-borane cluster compounds X 2 B 3 H 3 (X = BH - , P, SiH, CH, N), with particular emphasis on the description of the electron distribution using the topology of the quantum many-body effectively unpaired density. The close relationship observed between the critical points of this quantity and the localization of the electron cloud allows us to characterize the nonclassical bonding patterns of these systems. The obtained results confirm the suitability of the local rule to detect three-center two-electron bonds, which was conjectured in our previous study on boron hydrides. © 2011 American Chemical Society.
author Bochicchio, Roberto Carlos
spellingShingle Bochicchio, Roberto Carlos
Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_short Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_full Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_fullStr Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_full_unstemmed Electronic structure and effectively unpaired electron density topology in closo -Boranes: Nonclassical three-center two-electron bonding
title_sort electronic structure and effectively unpaired electron density topology in closo -boranes: nonclassical three-center two-electron bonding
publishDate 2011
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v7_n4_p979_Lobayan
http://hdl.handle.net/20.500.12110/paper_15499618_v7_n4_p979_Lobayan
work_keys_str_mv AT bochicchiorobertocarlos electronicstructureandeffectivelyunpairedelectrondensitytopologyinclosoboranesnonclassicalthreecentertwoelectronbonding
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