Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra

Autores
Iramain, Maximiliano Alberto; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Lizarraga, Emilio Fernando; Brandan, Silvia Antonia
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The hydration process of potassium 5-hydroxypentanoyltrifluoroborate salt, K[C5H9BF3O2] and its 5-hydroxypentanoyltrifluoroborate [C5H9BF3O2]- anion have been studied by combining the experimental FT-Raman and ultraviolet-visible spectra in aqueous solution with hybrid B3LYP/6-311++G** calculations. Solvent effects have been considered with the self-consistent reaction field (SCRF) and solvation (SM) models. Here, the structures of [C5H9BF3O2].[H2O]n clusters of anion, with n from 1 to 5 implicit water molecules, were proposed in order to study the number of water molecules that could hydrate the anion. Calculations were performed in the gas phase and an aqueous solution to observe the effect of the medium on the dipole moment and volume values. Calculated solvation energies for all clusters were corrected by zero-point vibrational energy (ZPVE), non-electrostatic terms and by basis set superposition energy (BSSE). The dipole moment of salt in solution (10.19 D) suggests that the number of water molecules that could hydrate the anion vary between 3 and 4, in total agreement with the observed and predicted bands in the UV-Vis spectra for the salt and these two clusters in water between 180 and 400 nm. Comparisons among experimental and predicted Raman spectra show clearly the hydration effect because the bands attributed to OH, BF3 and C=O groups are shifted in solution, while, the predicted Raman spectra for all clusters in solution show strong changes in the intensities of many bands, in accordance with the corresponding experimental one. Evidently, the hydration occurs on the OH, BF3 and C=O groups.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Lizarraga, Emilio Fernando. Universidad Nacional de Tucumán; Argentina. Fundación Miguel Lillo; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; Argentina
Materia
DFT CALCULATIONS
MOLECULAR STRUCTURE
POTASSIUM 5-HYDROXYPENTANOYLTRIFLUOROBORATE SALT
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:11336/188198
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/188198
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectraIramain, Maximiliano AlbertoImbarack, ElizabethBongiorno, Patricio LeytonLizarraga, Emilio FernandoBrandan, Silvia AntoniaDFT CALCULATIONSMOLECULAR STRUCTUREPOTASSIUM 5-HYDROXYPENTANOYLTRIFLUOROBORATE SALThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The hydration process of potassium 5-hydroxypentanoyltrifluoroborate salt, K[C5H9BF3O2] and its 5-hydroxypentanoyltrifluoroborate [C5H9BF3O2]- anion have been studied by combining the experimental FT-Raman and ultraviolet-visible spectra in aqueous solution with hybrid B3LYP/6-311++G** calculations. Solvent effects have been considered with the self-consistent reaction field (SCRF) and solvation (SM) models. Here, the structures of [C5H9BF3O2].[H2O]n clusters of anion, with n from 1 to 5 implicit water molecules, were proposed in order to study the number of water molecules that could hydrate the anion. Calculations were performed in the gas phase and an aqueous solution to observe the effect of the medium on the dipole moment and volume values. Calculated solvation energies for all clusters were corrected by zero-point vibrational energy (ZPVE), non-electrostatic terms and by basis set superposition energy (BSSE). The dipole moment of salt in solution (10.19 D) suggests that the number of water molecules that could hydrate the anion vary between 3 and 4, in total agreement with the observed and predicted bands in the UV-Vis spectra for the salt and these two clusters in water between 180 and 400 nm. Comparisons among experimental and predicted Raman spectra show clearly the hydration effect because the bands attributed to OH, BF3 and C=O groups are shifted in solution, while, the predicted Raman spectra for all clusters in solution show strong changes in the intensities of many bands, in accordance with the corresponding experimental one. Evidently, the hydration occurs on the OH, BF3 and C=O groups.Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; ChileFil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; ChileFil: Lizarraga, Emilio Fernando. Universidad Nacional de Tucumán; Argentina. Fundación Miguel Lillo; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; ArgentinaAMG Transcend Association2022-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/188198Iramain, Maximiliano Alberto; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Lizarraga, Emilio Fernando; Brandan, Silvia Antonia; Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra; AMG Transcend Association; Biointerface Research in Applied Chemistry; 12; 2; 1-2022; 2196-22152069-5837CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.33263/BRIAC122.21962215info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:00:58Zoai:ri.conicet.gov.ar:11336/188198instacron: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 12:00:58.979CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
title Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
spellingShingle Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
Iramain, Maximiliano Alberto
DFT CALCULATIONS
MOLECULAR STRUCTURE
POTASSIUM 5-HYDROXYPENTANOYLTRIFLUOROBORATE SALT
title_short Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
title_full Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
title_fullStr Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
title_full_unstemmed Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
title_sort Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra
dc.creator.none.fl_str_mv Iramain, Maximiliano Alberto
Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Lizarraga, Emilio Fernando
Brandan, Silvia Antonia
author Iramain, Maximiliano Alberto
author_facet Iramain, Maximiliano Alberto
Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Lizarraga, Emilio Fernando
Brandan, Silvia Antonia
author_role author
author2 Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Lizarraga, Emilio Fernando
Brandan, Silvia Antonia
author2_role author
author
author
author
dc.subject.none.fl_str_mv DFT CALCULATIONS
MOLECULAR STRUCTURE
POTASSIUM 5-HYDROXYPENTANOYLTRIFLUOROBORATE SALT
topic DFT CALCULATIONS
MOLECULAR STRUCTURE
POTASSIUM 5-HYDROXYPENTANOYLTRIFLUOROBORATE SALT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The hydration process of potassium 5-hydroxypentanoyltrifluoroborate salt, K[C5H9BF3O2] and its 5-hydroxypentanoyltrifluoroborate [C5H9BF3O2]- anion have been studied by combining the experimental FT-Raman and ultraviolet-visible spectra in aqueous solution with hybrid B3LYP/6-311++G** calculations. Solvent effects have been considered with the self-consistent reaction field (SCRF) and solvation (SM) models. Here, the structures of [C5H9BF3O2].[H2O]n clusters of anion, with n from 1 to 5 implicit water molecules, were proposed in order to study the number of water molecules that could hydrate the anion. Calculations were performed in the gas phase and an aqueous solution to observe the effect of the medium on the dipole moment and volume values. Calculated solvation energies for all clusters were corrected by zero-point vibrational energy (ZPVE), non-electrostatic terms and by basis set superposition energy (BSSE). The dipole moment of salt in solution (10.19 D) suggests that the number of water molecules that could hydrate the anion vary between 3 and 4, in total agreement with the observed and predicted bands in the UV-Vis spectra for the salt and these two clusters in water between 180 and 400 nm. Comparisons among experimental and predicted Raman spectra show clearly the hydration effect because the bands attributed to OH, BF3 and C=O groups are shifted in solution, while, the predicted Raman spectra for all clusters in solution show strong changes in the intensities of many bands, in accordance with the corresponding experimental one. Evidently, the hydration occurs on the OH, BF3 and C=O groups.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Lizarraga, Emilio Fernando. Universidad Nacional de Tucumán; Argentina. Fundación Miguel Lillo; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; Argentina
description The hydration process of potassium 5-hydroxypentanoyltrifluoroborate salt, K[C5H9BF3O2] and its 5-hydroxypentanoyltrifluoroborate [C5H9BF3O2]- anion have been studied by combining the experimental FT-Raman and ultraviolet-visible spectra in aqueous solution with hybrid B3LYP/6-311++G** calculations. Solvent effects have been considered with the self-consistent reaction field (SCRF) and solvation (SM) models. Here, the structures of [C5H9BF3O2].[H2O]n clusters of anion, with n from 1 to 5 implicit water molecules, were proposed in order to study the number of water molecules that could hydrate the anion. Calculations were performed in the gas phase and an aqueous solution to observe the effect of the medium on the dipole moment and volume values. Calculated solvation energies for all clusters were corrected by zero-point vibrational energy (ZPVE), non-electrostatic terms and by basis set superposition energy (BSSE). The dipole moment of salt in solution (10.19 D) suggests that the number of water molecules that could hydrate the anion vary between 3 and 4, in total agreement with the observed and predicted bands in the UV-Vis spectra for the salt and these two clusters in water between 180 and 400 nm. Comparisons among experimental and predicted Raman spectra show clearly the hydration effect because the bands attributed to OH, BF3 and C=O groups are shifted in solution, while, the predicted Raman spectra for all clusters in solution show strong changes in the intensities of many bands, in accordance with the corresponding experimental one. Evidently, the hydration occurs on the OH, BF3 and C=O groups.
publishDate 2022
dc.date.none.fl_str_mv 2022-01
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/11336/188198
Iramain, Maximiliano Alberto; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Lizarraga, Emilio Fernando; Brandan, Silvia Antonia; Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra; AMG Transcend Association; Biointerface Research in Applied Chemistry; 12; 2; 1-2022; 2196-2215
2069-5837
CONICET Digital
CONICET
url http://hdl.handle.net/11336/188198
identifier_str_mv Iramain, Maximiliano Alberto; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Lizarraga, Emilio Fernando; Brandan, Silvia Antonia; Solvation of potassium 5-hydroxy pentanoyl trifluoroborate salt in aqueous environment by using ft-raman and uv-visible spectra; AMG Transcend Association; Biointerface Research in Applied Chemistry; 12; 2; 1-2022; 2196-2215
2069-5837
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.33263/BRIAC122.21962215
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 AMG Transcend Association
publisher.none.fl_str_mv AMG Transcend Association
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 12.982451

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