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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/188198
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oai:ri.conicet.gov.ar:11336/188198 |
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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 Técnicas2025-09-29T10:28:37Zoai: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:34982025-09-29 10:28:37.627CONICET 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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1844614290271633408 |
score |
13.070432 |