Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case

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Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is shown that the unpaired density is not only near the nuclear positions, like in c...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2009
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n8_p2030_Lobayan
http://hdl.handle.net/20.500.12110/paper_15499618_v5_n8_p2030_Lobayan
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_15499618_v5_n8_p2030_Lobayan
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spelling paper:paper_15499618_v5_n8_p2030_Lobayan2023-06-08T16:21:29Z Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case Bochicchio, Roberto Carlos Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is shown that the unpaired density is not only near the nuclear positions, like in classical bonds, but also spills out over the bonding regions, to compensate the electron deficiency. Topological information obtained from the effectively unpaired density, which may not be directly observed from the total density, allows us to establish a procedure to detect complex interactions. This study is complemented with results arising from nonlocal formalism of topological population analyses. The conclusions from both formalisms are in complete agreement and permit to interpret the well-known structural information from Lipscomb styx numbers going beyond it in cases where the electronic description becomes ambiguous, pointing out the subtle information contained in the unpaired density. Numerical results for three-center two-electron bondings in the boranes B 2 H 6 , B 4 H 10 , B 5 H 9 , and B 5 H 11 are reported. © 2009 American Chemical Society. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2009 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n8_p2030_Lobayan http://hdl.handle.net/20.500.12110/paper_15499618_v5_n8_p2030_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 Our previously reported local formalism of the electron density decomposition into effectively paired and unpaired densities is applied to electron deficient molecular systems possessing complex bonding patterns. It is shown that the unpaired density is not only near the nuclear positions, like in classical bonds, but also spills out over the bonding regions, to compensate the electron deficiency. Topological information obtained from the effectively unpaired density, which may not be directly observed from the total density, allows us to establish a procedure to detect complex interactions. This study is complemented with results arising from nonlocal formalism of topological population analyses. The conclusions from both formalisms are in complete agreement and permit to interpret the well-known structural information from Lipscomb styx numbers going beyond it in cases where the electronic description becomes ambiguous, pointing out the subtle information contained in the unpaired density. Numerical results for three-center two-electron bondings in the boranes B 2 H 6 , B 4 H 10 , B 5 H 9 , and B 5 H 11 are reported. © 2009 American Chemical Society.
author Bochicchio, Roberto Carlos
spellingShingle Bochicchio, Roberto Carlos
Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
title_short Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
title_full Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
title_fullStr Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
title_full_unstemmed Topology of the effectively paired and unpaired electron densities for complex bonding patterns: The three-center two-electron bonding case
title_sort topology of the effectively paired and unpaired electron densities for complex bonding patterns: the three-center two-electron bonding case
publishDate 2009
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n8_p2030_Lobayan
http://hdl.handle.net/20.500.12110/paper_15499618_v5_n8_p2030_Lobayan
work_keys_str_mv AT bochicchiorobertocarlos topologyoftheeffectivelypairedandunpairedelectrondensitiesforcomplexbondingpatternsthethreecentertwoelectronbondingcase
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