Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study

Autores
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Pérez del Valle, Carlos
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Pérez del Valle, Carlos. Universite Grenoble Alpes. Institut de Sciences de la Terre and Departement de Chimie Moleculaire; Francia.
Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3þ. The bending movement is described in detail through the onset and disappearance of critical points defining two kinds of molecular structures, characterizing a transition state (TS) and predicting two stable equilibrium geometries. All points in this rich evolution and the structural change in the out of equilibrium conformations has been featured and distinguished by the behavior of the population magnitudes and of the paired and unpaired electron densities within the non-local and local points of view of the topological formalism. The unpaired or electron hole density appears as relevant in both versions, the non-local or integrated one, in which it is sometimes called free-valence and also for its complementary counterpart, the local one, to describe and to quantify the interatomic interactions. The stability of the cluster B3 þ is characterized in terms of a topologically defined ring structure and the highest total two- and three-center populations, thus showing the role of the geometry, the covalence, and the complex patterns. Consideration of the electron correlation effects constitutes the basement of the results gathered, thus displaying their influence in the formation and breaking of boron bonding interactions.
Fuente
Journal of Molecular Graphics and Modelling, 2020, vol. 100, p. 1-9.
Materia
Ab initio calculations
Bond theory
Computational chemistry
Transition states
Quantum chemistry
Molecular evolution
Electron-deficient compounds
Electronic structure
Electron transfer
Reaction mechanisms
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/61751
Acceder
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oai_identifier_str oai:repositorio.unne.edu.ar:123456789/61751
network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case studyLobayan, Rosana MariaBochicchio, Roberto CarlosPérez del Valle, CarlosAb initio calculationsBond theoryComputational chemistryTransition statesQuantum chemistryMolecular evolutionElectron-deficient compoundsElectronic structureElectron transferReaction mechanismsFil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil: Pérez del Valle, Carlos. Universite Grenoble Alpes. Institut de Sciences de la Terre and Departement de Chimie Moleculaire; Francia.Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3þ. The bending movement is described in detail through the onset and disappearance of critical points defining two kinds of molecular structures, characterizing a transition state (TS) and predicting two stable equilibrium geometries. All points in this rich evolution and the structural change in the out of equilibrium conformations has been featured and distinguished by the behavior of the population magnitudes and of the paired and unpaired electron densities within the non-local and local points of view of the topological formalism. The unpaired or electron hole density appears as relevant in both versions, the non-local or integrated one, in which it is sometimes called free-valence and also for its complementary counterpart, the local one, to describe and to quantify the interatomic interactions. The stability of the cluster B3 þ is characterized in terms of a topologically defined ring structure and the highest total two- and three-center populations, thus showing the role of the geometry, the covalence, and the complex patterns. Consideration of the electron correlation effects constitutes the basement of the results gathered, thus displaying their influence in the formation and breaking of boron bonding interactions.Elsevier2020info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfp. 1-9application/pdfLobayan, Rosana Maria, Bochicchio, Roberto Carlos y Pérez del Valle, Carlos, 2020. Topological population analysis and pairing/unpairing electron distribution evolution: atomic B3þ cluster bending mode, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 100, p. 1-9. E-ISSN 1873-4243. DOI https://doi.org/10.1016/j.jmgm.2020.107696.1093-3263https://repositorio.unne.edu.ar/handle/123456789/61751Journal of Molecular Graphics and Modelling, 2020, vol. 100, p. 1-9.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenghttps://doi.org/10.1016/j.jmgm.2020.107696info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2026-09-24T12:43:18Zoai:repositorio.unne.edu.ar:123456789/61751instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712026-09-24 12:43:19.545Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
title Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
spellingShingle Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
Lobayan, Rosana Maria
Ab initio calculations
Bond theory
Computational chemistry
Transition states
Quantum chemistry
Molecular evolution
Electron-deficient compounds
Electronic structure
Electron transfer
Reaction mechanisms
title_short Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
title_full Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
title_fullStr Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
title_full_unstemmed Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
title_sort Topological population analysis and pairing/unpairing electron distribution evolution : atomic B3þ cluster bending mode, a case study
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Pérez del Valle, Carlos
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Pérez del Valle, Carlos
author_role author
author2 Bochicchio, Roberto Carlos
Pérez del Valle, Carlos
author2_role author
author
dc.subject.none.fl_str_mv Ab initio calculations
Bond theory
Computational chemistry
Transition states
Quantum chemistry
Molecular evolution
Electron-deficient compounds
Electronic structure
Electron transfer
Reaction mechanisms
topic Ab initio calculations
Bond theory
Computational chemistry
Transition states
Quantum chemistry
Molecular evolution
Electron-deficient compounds
Electronic structure
Electron transfer
Reaction mechanisms
dc.description.none.fl_txt_mv Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Pérez del Valle, Carlos. Universite Grenoble Alpes. Institut de Sciences de la Terre and Departement de Chimie Moleculaire; Francia.
Local and non-local topological treatment of electronic distributions are applied to a simple out of equilibrium case of an electron-deficient three-atom cluster, B3þ. The bending movement is described in detail through the onset and disappearance of critical points defining two kinds of molecular structures, characterizing a transition state (TS) and predicting two stable equilibrium geometries. All points in this rich evolution and the structural change in the out of equilibrium conformations has been featured and distinguished by the behavior of the population magnitudes and of the paired and unpaired electron densities within the non-local and local points of view of the topological formalism. The unpaired or electron hole density appears as relevant in both versions, the non-local or integrated one, in which it is sometimes called free-valence and also for its complementary counterpart, the local one, to describe and to quantify the interatomic interactions. The stability of the cluster B3 þ is characterized in terms of a topologically defined ring structure and the highest total two- and three-center populations, thus showing the role of the geometry, the covalence, and the complex patterns. Consideration of the electron correlation effects constitutes the basement of the results gathered, thus displaying their influence in the formation and breaking of boron bonding interactions.
description Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2020
dc.date.none.fl_str_mv 2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv Lobayan, Rosana Maria, Bochicchio, Roberto Carlos y Pérez del Valle, Carlos, 2020. Topological population analysis and pairing/unpairing electron distribution evolution: atomic B3þ cluster bending mode, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 100, p. 1-9. E-ISSN 1873-4243. DOI https://doi.org/10.1016/j.jmgm.2020.107696.
1093-3263
https://repositorio.unne.edu.ar/handle/123456789/61751
identifier_str_mv Lobayan, Rosana Maria, Bochicchio, Roberto Carlos y Pérez del Valle, Carlos, 2020. Topological population analysis and pairing/unpairing electron distribution evolution: atomic B3þ cluster bending mode, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 100, p. 1-9. E-ISSN 1873-4243. DOI https://doi.org/10.1016/j.jmgm.2020.107696.
1093-3263
url https://repositorio.unne.edu.ar/handle/123456789/61751
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://doi.org/10.1016/j.jmgm.2020.107696
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
dc.format.none.fl_str_mv application/pdf
p. 1-9
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv Journal of Molecular Graphics and Modelling, 2020, vol. 100, p. 1-9.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname_str Universidad Nacional del Nordeste
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
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score 13.265058

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