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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/25758
Ver los metadatos del registro completo
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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 |
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1846782356360265728 |
score |
12.928904 |