A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations

Autores
Roldan, María L.; Ledesma, Ana Estela; Raschi, Ana Beatriz; Castillo, María V.; Romano, Élida; Brandan, Silvia Antonia
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized it by infrared and Raman spectroscopies in solid and aqueous solution phases. The Density Functional Theory (DFT) method with Pople’s basis set show that three stable zwitterions for the title molecule have been theoretically determined in aqueous solution and that probably they are present in it medium. Here, the solvent effects were studied by means of the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). The harmonic vibrational frequencies for the optimized geometries of the three zwitterions were calculated at the B3LYP/6-31G∗ level of the theory. A complete assignment of the IR and Raman spectra of the compound in aqueous solution was performed combining the DFT calculations with Pulay’s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. Moreover, Natural Bond Orbital (NBO) and topological properties calculations were performed to analyze the energies and geometrical parameters of its three zwitterions in aqueous medium as well as the magnitude of the intramolecular interactions. The bond orders, atomic charges, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters calculated for zwitterions in aqueous solution, may be used to gain chemical and vibrational insights into related compounds.
Fil: Roldan, María L.. Metropolitan Museum of Art; Estados Unidos
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina
Fil: Raschi, Ana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Castillo, María V.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Aminoethylphosphonic Acid
Vibrational Spectra
Molecular Structure
Force Field
Dft Calculations
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:11336/23961
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/23961
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network_name_str CONICET Digital (CONICET)
spelling A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculationsRoldan, María L.Ledesma, Ana EstelaRaschi, Ana BeatrizCastillo, María V.Romano, ÉlidaBrandan, Silvia AntoniaAminoethylphosphonic AcidVibrational SpectraMolecular StructureForce FieldDft Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized it by infrared and Raman spectroscopies in solid and aqueous solution phases. The Density Functional Theory (DFT) method with Pople’s basis set show that three stable zwitterions for the title molecule have been theoretically determined in aqueous solution and that probably they are present in it medium. Here, the solvent effects were studied by means of the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). The harmonic vibrational frequencies for the optimized geometries of the three zwitterions were calculated at the B3LYP/6-31G∗ level of the theory. A complete assignment of the IR and Raman spectra of the compound in aqueous solution was performed combining the DFT calculations with Pulay’s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. Moreover, Natural Bond Orbital (NBO) and topological properties calculations were performed to analyze the energies and geometrical parameters of its three zwitterions in aqueous medium as well as the magnitude of the intramolecular interactions. The bond orders, atomic charges, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters calculated for zwitterions in aqueous solution, may be used to gain chemical and vibrational insights into related compounds.Fil: Roldan, María L.. Metropolitan Museum of Art; Estados UnidosFil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; ArgentinaFil: Raschi, Ana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Castillo, María V.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier2013-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23961Roldan, María L.; Ledesma, Ana Estela; Raschi, Ana Beatriz; Castillo, María V.; Romano, Élida; et al.; A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations; Elsevier; Journal of Molecular Structure; 1041; 3-2013; 73-810022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286013001889info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2013.02.032info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:54:05Zoai:ri.conicet.gov.ar:11336/23961instacron: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:34982025-09-03 09:54:05.327CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
title A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
spellingShingle A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
Roldan, María L.
Aminoethylphosphonic Acid
Vibrational Spectra
Molecular Structure
Force Field
Dft Calculations
title_short A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
title_full A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
title_fullStr A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
title_full_unstemmed A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
title_sort A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
dc.creator.none.fl_str_mv Roldan, María L.
Ledesma, Ana Estela
Raschi, Ana Beatriz
Castillo, María V.
Romano, Élida
Brandan, Silvia Antonia
author Roldan, María L.
author_facet Roldan, María L.
Ledesma, Ana Estela
Raschi, Ana Beatriz
Castillo, María V.
Romano, Élida
Brandan, Silvia Antonia
author_role author
author2 Ledesma, Ana Estela
Raschi, Ana Beatriz
Castillo, María V.
Romano, Élida
Brandan, Silvia Antonia
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Aminoethylphosphonic Acid
Vibrational Spectra
Molecular Structure
Force Field
Dft Calculations
topic Aminoethylphosphonic Acid
Vibrational Spectra
Molecular Structure
Force Field
Dft Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized it by infrared and Raman spectroscopies in solid and aqueous solution phases. The Density Functional Theory (DFT) method with Pople’s basis set show that three stable zwitterions for the title molecule have been theoretically determined in aqueous solution and that probably they are present in it medium. Here, the solvent effects were studied by means of the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). The harmonic vibrational frequencies for the optimized geometries of the three zwitterions were calculated at the B3LYP/6-31G∗ level of the theory. A complete assignment of the IR and Raman spectra of the compound in aqueous solution was performed combining the DFT calculations with Pulay’s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. Moreover, Natural Bond Orbital (NBO) and topological properties calculations were performed to analyze the energies and geometrical parameters of its three zwitterions in aqueous medium as well as the magnitude of the intramolecular interactions. The bond orders, atomic charges, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters calculated for zwitterions in aqueous solution, may be used to gain chemical and vibrational insights into related compounds.
Fil: Roldan, María L.. Metropolitan Museum of Art; Estados Unidos
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero. Universidad Nacional de Santiago del Estero. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina
Fil: Raschi, Ana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Castillo, María V.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Romano, Élida. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized it by infrared and Raman spectroscopies in solid and aqueous solution phases. The Density Functional Theory (DFT) method with Pople’s basis set show that three stable zwitterions for the title molecule have been theoretically determined in aqueous solution and that probably they are present in it medium. Here, the solvent effects were studied by means of the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). The harmonic vibrational frequencies for the optimized geometries of the three zwitterions were calculated at the B3LYP/6-31G∗ level of the theory. A complete assignment of the IR and Raman spectra of the compound in aqueous solution was performed combining the DFT calculations with Pulay’s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. Moreover, Natural Bond Orbital (NBO) and topological properties calculations were performed to analyze the energies and geometrical parameters of its three zwitterions in aqueous medium as well as the magnitude of the intramolecular interactions. The bond orders, atomic charges, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters calculated for zwitterions in aqueous solution, may be used to gain chemical and vibrational insights into related compounds.
publishDate 2013
dc.date.none.fl_str_mv 2013-03
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/11336/23961
Roldan, María L.; Ledesma, Ana Estela; Raschi, Ana Beatriz; Castillo, María V.; Romano, Élida; et al.; A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations; Elsevier; Journal of Molecular Structure; 1041; 3-2013; 73-81
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23961
identifier_str_mv Roldan, María L.; Ledesma, Ana Estela; Raschi, Ana Beatriz; Castillo, María V.; Romano, Élida; et al.; A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations; Elsevier; Journal of Molecular Structure; 1041; 3-2013; 73-81
0022-2860
CONICET Digital
CONICET
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/S0022286013001889
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2013.02.032
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
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.13397

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