Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study

Autores
Legnoverde, María Soledad; Simonetti, Sandra Isabel; Basaldella, Elena I.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
tCephalexin adsorption from aqueous solutions using SBA-15 mesoporous silica as adsorbent and theinfluence of pH solution on drug adsorption were studied. In order to have a better knowledge aboutthe way the drug molecules interact with the inorganic matrix, the adsorption process was estimatedby applying the computational chemistry software YAeHMOP (Yet Another extended Hückel Molec-ular Orbital Package). A strong correlation between the theoretical calculations and the experimentalresults was established, showing that the adsorbate?adsorbent interaction is pH dependent. Calculatedcephalexin horizontal adsorption energy was almost 9 eV more stable than the one corresponding tovertical adsorption, and also the lowest enthalpy of contact and the maximum adsorption percent werefound for the cationic cephalexin?silica system. Cephalexin adsorption through the NH3+group is 8 eVstronger than the molecule adsorption through the COO−group. In agreement with these theoreticalpredictions, experimental results indicate that the electrostatic attraction between CPX ions and the sur-face of mesoporous silica is favored at pH values between 2 and 2.56, the maximum being for cephalexinadsorption obtained at pH 2.3.
Fil: Legnoverde, María Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; Argentina
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnologica Nacional. Facultad Reg.la Plata. Departamento de Ingenieria Mecanica; Argentina
Fil: Basaldella, Elena I.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; Argentina
Materia
Mesoporous Materials
Adsorption
Computer Modeling And Simulation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/7559
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/7559
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental studyLegnoverde, María SoledadSimonetti, Sandra IsabelBasaldella, Elena I.Mesoporous MaterialsAdsorptionComputer Modeling And Simulationhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2tCephalexin adsorption from aqueous solutions using SBA-15 mesoporous silica as adsorbent and theinfluence of pH solution on drug adsorption were studied. In order to have a better knowledge aboutthe way the drug molecules interact with the inorganic matrix, the adsorption process was estimatedby applying the computational chemistry software YAeHMOP (Yet Another extended Hückel Molec-ular Orbital Package). A strong correlation between the theoretical calculations and the experimentalresults was established, showing that the adsorbate?adsorbent interaction is pH dependent. Calculatedcephalexin horizontal adsorption energy was almost 9 eV more stable than the one corresponding tovertical adsorption, and also the lowest enthalpy of contact and the maximum adsorption percent werefound for the cationic cephalexin?silica system. Cephalexin adsorption through the NH3+group is 8 eVstronger than the molecule adsorption through the COO−group. In agreement with these theoreticalpredictions, experimental results indicate that the electrostatic attraction between CPX ions and the sur-face of mesoporous silica is favored at pH values between 2 and 2.56, the maximum being for cephalexinadsorption obtained at pH 2.3.Fil: Legnoverde, María Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; ArgentinaFil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnologica Nacional. Facultad Reg.la Plata. Departamento de Ingenieria Mecanica; ArgentinaFil: Basaldella, Elena I.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; ArgentinaElsevier Science2014-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/7559Legnoverde, María Soledad; Simonetti, Sandra Isabel; Basaldella, Elena I.; Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study; Elsevier Science; Applied Surface Science; 300; 2-2014; 37-420169-4332enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214002645info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.01.198info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:20:38Zoai:ri.conicet.gov.ar:11336/7559instacron: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:34982025-09-10 13:20:38.295CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
title Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
spellingShingle Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
Legnoverde, María Soledad
Mesoporous Materials
Adsorption
Computer Modeling And Simulation
title_short Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
title_full Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
title_fullStr Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
title_full_unstemmed Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
title_sort Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study
dc.creator.none.fl_str_mv Legnoverde, María Soledad
Simonetti, Sandra Isabel
Basaldella, Elena I.
author Legnoverde, María Soledad
author_facet Legnoverde, María Soledad
Simonetti, Sandra Isabel
Basaldella, Elena I.
author_role author
author2 Simonetti, Sandra Isabel
Basaldella, Elena I.
author2_role author
author
dc.subject.none.fl_str_mv Mesoporous Materials
Adsorption
Computer Modeling And Simulation
topic Mesoporous Materials
Adsorption
Computer Modeling And Simulation
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv tCephalexin adsorption from aqueous solutions using SBA-15 mesoporous silica as adsorbent and theinfluence of pH solution on drug adsorption were studied. In order to have a better knowledge aboutthe way the drug molecules interact with the inorganic matrix, the adsorption process was estimatedby applying the computational chemistry software YAeHMOP (Yet Another extended Hückel Molec-ular Orbital Package). A strong correlation between the theoretical calculations and the experimentalresults was established, showing that the adsorbate?adsorbent interaction is pH dependent. Calculatedcephalexin horizontal adsorption energy was almost 9 eV more stable than the one corresponding tovertical adsorption, and also the lowest enthalpy of contact and the maximum adsorption percent werefound for the cationic cephalexin?silica system. Cephalexin adsorption through the NH3+group is 8 eVstronger than the molecule adsorption through the COO−group. In agreement with these theoreticalpredictions, experimental results indicate that the electrostatic attraction between CPX ions and the sur-face of mesoporous silica is favored at pH values between 2 and 2.56, the maximum being for cephalexinadsorption obtained at pH 2.3.
Fil: Legnoverde, María Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; Argentina
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Tecnologica Nacional. Facultad Reg.la Plata. Departamento de Ingenieria Mecanica; Argentina
Fil: Basaldella, Elena I.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Centro de Investigación y Desarrollo En Ciencias Aplicadas; Argentina. Universidad Tecnologica Nacional. Facultad Regional La Plata. Centro de Investigacion y Desarrollo en Ciencia y Tecnologia de Materiales; Argentina
description tCephalexin adsorption from aqueous solutions using SBA-15 mesoporous silica as adsorbent and theinfluence of pH solution on drug adsorption were studied. In order to have a better knowledge aboutthe way the drug molecules interact with the inorganic matrix, the adsorption process was estimatedby applying the computational chemistry software YAeHMOP (Yet Another extended Hückel Molec-ular Orbital Package). A strong correlation between the theoretical calculations and the experimentalresults was established, showing that the adsorbate?adsorbent interaction is pH dependent. Calculatedcephalexin horizontal adsorption energy was almost 9 eV more stable than the one corresponding tovertical adsorption, and also the lowest enthalpy of contact and the maximum adsorption percent werefound for the cationic cephalexin?silica system. Cephalexin adsorption through the NH3+group is 8 eVstronger than the molecule adsorption through the COO−group. In agreement with these theoreticalpredictions, experimental results indicate that the electrostatic attraction between CPX ions and the sur-face of mesoporous silica is favored at pH values between 2 and 2.56, the maximum being for cephalexinadsorption obtained at pH 2.3.
publishDate 2014
dc.date.none.fl_str_mv 2014-02
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/11336/7559
Legnoverde, María Soledad; Simonetti, Sandra Isabel; Basaldella, Elena I.; Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study; Elsevier Science; Applied Surface Science; 300; 2-2014; 37-42
0169-4332
url http://hdl.handle.net/11336/7559
identifier_str_mv Legnoverde, María Soledad; Simonetti, Sandra Isabel; Basaldella, Elena I.; Influence of pH on cephalexin adsorption onto SBA-15 mesoporous silica: Theoretical and experimental study; Elsevier Science; Applied Surface Science; 300; 2-2014; 37-42
0169-4332
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214002645
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.01.198
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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score 12.48226

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