Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials

Autores
Curti, Mariano; Gesing, Thorsten M.; Mangir Murshed, M.; Bredow, Thomas Horst Julius; Mendive, Cecilia Beatriz
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The bismuth 6s2 lone electron pair (LEP) in mullite-type Bi2M4O9/10 (where M = Al, Fe, or Mn) was characterized by means of several parameters derived from experimental and theoretical calculations. The Wang-Liebau eccentricity (WLE) parameter proved to be very useful to quantify the stereochemical activity of the LEPs. Calculations of electronic distributions (three-dimensional charge density difference isosurfaces) were used as independent measurements, which validated the relevance of the WLE parameter for the characterization and quantification of LEPs. The distribution of the Bi 6s2 electrons around the nucleus was evaluated and the maximum of electron density calculated. The spatial orientation of this electron density with respect to the nucleus is expressed as “Liebau density vector”. Therefore, this vector is ascribed to be a key result of this work as a proof that the purely geometrically defined Wang-Liebau vector indeed points towards the maximum electron density of the LEP. The LEP stereochemical activity was studied in terms of the type of structure (Bi2M4O9 or Bi2M4O10) and the nature of M. The effect of exchanging bismuth by lanthanum as well as the relative stabilities of Bi2M4O9 or Bi2M4O10 structures were calculated and discussed.
Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Gesing, Thorsten M.. Universitat Bremen; Alemania
Fil: Mangir Murshed, M.. Universitat Bremen; Alemania
Fil: Bredow, Thomas Horst Julius. Universitaet Bonn; Alemania
Fil: Mendive, Cecilia Beatriz. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Lone Electron Pairs
Wang-Liebau Vector
Liebau Density Vector
Stereochemistry
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/25758
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/25758
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materialsCurti, MarianoGesing, Thorsten M.Mangir Murshed, M.Bredow, Thomas Horst JuliusMendive, Cecilia BeatrizLone Electron PairsWang-Liebau VectorLiebau Density VectorStereochemistryhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The bismuth 6s2 lone electron pair (LEP) in mullite-type Bi2M4O9/10 (where M = Al, Fe, or Mn) was characterized by means of several parameters derived from experimental and theoretical calculations. The Wang-Liebau eccentricity (WLE) parameter proved to be very useful to quantify the stereochemical activity of the LEPs. Calculations of electronic distributions (three-dimensional charge density difference isosurfaces) were used as independent measurements, which validated the relevance of the WLE parameter for the characterization and quantification of LEPs. The distribution of the Bi 6s2 electrons around the nucleus was evaluated and the maximum of electron density calculated. The spatial orientation of this electron density with respect to the nucleus is expressed as “Liebau density vector”. Therefore, this vector is ascribed to be a key result of this work as a proof that the purely geometrically defined Wang-Liebau vector indeed points towards the maximum electron density of the LEP. The LEP stereochemical activity was studied in terms of the type of structure (Bi2M4O9 or Bi2M4O10) and the nature of M. The effect of exchanging bismuth by lanthanum as well as the relative stabilities of Bi2M4O9 or Bi2M4O10 structures were calculated and discussed.Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Gesing, Thorsten M.. Universitat Bremen; AlemaniaFil: Mangir Murshed, M.. Universitat Bremen; AlemaniaFil: Bredow, Thomas Horst Julius. Universitaet Bonn; AlemaniaFil: Mendive, Cecilia Beatriz. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaOldenbourg Verlag2013-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25758Curti, Mariano; Gesing, Thorsten M.; Mangir Murshed, M.; Bredow, Thomas Horst Julius; Mendive, Cecilia Beatriz; Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials; Oldenbourg Verlag; Zeitschrift Fur Kristallographie; 228; 12; 12-2013; 629-6340044-2968CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1524/zkri.2013.1686info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/zkri.2013.228.issue-12/zkri.2013.1686/zkri.2013.1686.xmlinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:02:08Zoai:ri.conicet.gov.ar:11336/25758instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 12:02:08.463CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
title Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
spellingShingle Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
Curti, Mariano
Lone Electron Pairs
Wang-Liebau Vector
Liebau Density Vector
Stereochemistry
title_short Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
title_full Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
title_fullStr Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
title_full_unstemmed Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
title_sort Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
dc.creator.none.fl_str_mv Curti, Mariano
Gesing, Thorsten M.
Mangir Murshed, M.
Bredow, Thomas Horst Julius
Mendive, Cecilia Beatriz
author Curti, Mariano
author_facet Curti, Mariano
Gesing, Thorsten M.
Mangir Murshed, M.
Bredow, Thomas Horst Julius
Mendive, Cecilia Beatriz
author_role author
author2 Gesing, Thorsten M.
Mangir Murshed, M.
Bredow, Thomas Horst Julius
Mendive, Cecilia Beatriz
author2_role author
author
author
author
dc.subject.none.fl_str_mv Lone Electron Pairs
Wang-Liebau Vector
Liebau Density Vector
Stereochemistry
topic Lone Electron Pairs
Wang-Liebau Vector
Liebau Density Vector
Stereochemistry
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The bismuth 6s2 lone electron pair (LEP) in mullite-type Bi2M4O9/10 (where M = Al, Fe, or Mn) was characterized by means of several parameters derived from experimental and theoretical calculations. The Wang-Liebau eccentricity (WLE) parameter proved to be very useful to quantify the stereochemical activity of the LEPs. Calculations of electronic distributions (three-dimensional charge density difference isosurfaces) were used as independent measurements, which validated the relevance of the WLE parameter for the characterization and quantification of LEPs. The distribution of the Bi 6s2 electrons around the nucleus was evaluated and the maximum of electron density calculated. The spatial orientation of this electron density with respect to the nucleus is expressed as “Liebau density vector”. Therefore, this vector is ascribed to be a key result of this work as a proof that the purely geometrically defined Wang-Liebau vector indeed points towards the maximum electron density of the LEP. The LEP stereochemical activity was studied in terms of the type of structure (Bi2M4O9 or Bi2M4O10) and the nature of M. The effect of exchanging bismuth by lanthanum as well as the relative stabilities of Bi2M4O9 or Bi2M4O10 structures were calculated and discussed.
Fil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Gesing, Thorsten M.. Universitat Bremen; Alemania
Fil: Mangir Murshed, M.. Universitat Bremen; Alemania
Fil: Bredow, Thomas Horst Julius. Universitaet Bonn; Alemania
Fil: Mendive, Cecilia Beatriz. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The bismuth 6s2 lone electron pair (LEP) in mullite-type Bi2M4O9/10 (where M = Al, Fe, or Mn) was characterized by means of several parameters derived from experimental and theoretical calculations. The Wang-Liebau eccentricity (WLE) parameter proved to be very useful to quantify the stereochemical activity of the LEPs. Calculations of electronic distributions (three-dimensional charge density difference isosurfaces) were used as independent measurements, which validated the relevance of the WLE parameter for the characterization and quantification of LEPs. The distribution of the Bi 6s2 electrons around the nucleus was evaluated and the maximum of electron density calculated. The spatial orientation of this electron density with respect to the nucleus is expressed as “Liebau density vector”. Therefore, this vector is ascribed to be a key result of this work as a proof that the purely geometrically defined Wang-Liebau vector indeed points towards the maximum electron density of the LEP. The LEP stereochemical activity was studied in terms of the type of structure (Bi2M4O9 or Bi2M4O10) and the nature of M. The effect of exchanging bismuth by lanthanum as well as the relative stabilities of Bi2M4O9 or Bi2M4O10 structures were calculated and discussed.
publishDate 2013
dc.date.none.fl_str_mv 2013-12
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 http://hdl.handle.net/11336/25758
Curti, Mariano; Gesing, Thorsten M.; Mangir Murshed, M.; Bredow, Thomas Horst Julius; Mendive, Cecilia Beatriz; Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials; Oldenbourg Verlag; Zeitschrift Fur Kristallographie; 228; 12; 12-2013; 629-634
0044-2968
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25758
identifier_str_mv Curti, Mariano; Gesing, Thorsten M.; Mangir Murshed, M.; Bredow, Thomas Horst Julius; Mendive, Cecilia Beatriz; Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials; Oldenbourg Verlag; Zeitschrift Fur Kristallographie; 228; 12; 12-2013; 629-634
0044-2968
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1524/zkri.2013.1686
info:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/zkri.2013.228.issue-12/zkri.2013.1686/zkri.2013.1686.xml
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Oldenbourg Verlag
publisher.none.fl_str_mv Oldenbourg Verlag
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846782356360265728
score 12.982451

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