Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations

Autores
Iramain, Maximiliano Alberto; Ledesma, Ana Estela; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Brandan, Silvia Antonia
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Potassium 1-fluorobenzoyltrifluoroborate (FBTFB) salt was characterized using Fourier Transformed Infrared (FT-IR) and Raman solid-state spectroscopies as well as ultraviolet–visible spectroscopy in aqueous solution. The functional hybrid B3LYP with the 6-311++G** basis set have optimized the structures of salt in gas phase and in aqueous solution with CS symmetries. In solution, the influence of solvent was studied at the same level of theory with the integral equation formalism variant polarised continuum method (IEFPCM) and the universal solvation model. FBTFB has evidenced the lower solvation energy (−81.54 kJ/mol), as compared with other trifluoroborate salts probably due to the presence of F in the 1st position of phenyl ring that decreases the solubility of this salt. NBO studies clearly support the ionic characteristics of K+F− and K+O− bonds and the high energy values of LPF17→ LP*B14 transitions (ΔΕn→n*) while AIM analyses suggest a high stability of salt in both media due to three ionic and one C–H⋅⋅⋅F interactions. Analyses of frontier orbitals have suggested that the FBTFB salt is more reactive in solution than in gas phase and, than 2-phenylacetyl-trifluoroborate (PTFB) in the two media possibly because FBTFB presents higher global electrophilicity (ω) and nucleophilicity indexes (E) in both media than PTFB. Here, the calculated harmonic force fields, scaled force constants and complete assignments of all vibration normal modes expected for FBTFB in both media are reported. Predicted IR, Raman and UV–Visible spectra have shown good concordance when they are compared with the corresponding experimental ones.
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; Argentina
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; Argentina
Materia
DFT CALCULATIONS
FORCE FIELD
MOLECULAR STRUCTURE
POTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALT
VIBRATIONAL SPECTRA
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:11336/143321
Acceder
id CONICETDig_6fcb2316007510c7cd0ccb3c20ae04d1
oai_identifier_str oai:ri.conicet.gov.ar:11336/143321
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculationsIramain, Maximiliano AlbertoLedesma, Ana EstelaImbarack, ElizabethBongiorno, Patricio LeytonBrandan, Silvia AntoniaDFT CALCULATIONSFORCE FIELDMOLECULAR STRUCTUREPOTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALTVIBRATIONAL SPECTRAhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Potassium 1-fluorobenzoyltrifluoroborate (FBTFB) salt was characterized using Fourier Transformed Infrared (FT-IR) and Raman solid-state spectroscopies as well as ultraviolet–visible spectroscopy in aqueous solution. The functional hybrid B3LYP with the 6-311++G** basis set have optimized the structures of salt in gas phase and in aqueous solution with CS symmetries. In solution, the influence of solvent was studied at the same level of theory with the integral equation formalism variant polarised continuum method (IEFPCM) and the universal solvation model. FBTFB has evidenced the lower solvation energy (−81.54 kJ/mol), as compared with other trifluoroborate salts probably due to the presence of F in the 1st position of phenyl ring that decreases the solubility of this salt. NBO studies clearly support the ionic characteristics of K+F− and K+O− bonds and the high energy values of LPF17→ LP*B14 transitions (ΔΕn→n*) while AIM analyses suggest a high stability of salt in both media due to three ionic and one C–H⋅⋅⋅F interactions. Analyses of frontier orbitals have suggested that the FBTFB salt is more reactive in solution than in gas phase and, than 2-phenylacetyl-trifluoroborate (PTFB) in the two media possibly because FBTFB presents higher global electrophilicity (ω) and nucleophilicity indexes (E) in both media than PTFB. Here, the calculated harmonic force fields, scaled force constants and complete assignments of all vibration normal modes expected for FBTFB in both media are reported. Predicted IR, Raman and UV–Visible spectra have shown good concordance when they are compared with the corresponding experimental ones.Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; ArgentinaFil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; ArgentinaFil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; ChileFil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; ChileFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; ArgentinaElsevier Science2020-03info: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/11336/143321Iramain, Maximiliano Alberto; Ledesma, Ana Estela; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Brandan, Silvia Antonia; Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations; Elsevier Science; Journal of Molecular Structure; 1204; 3-2020; 1-110022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286019316436info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2019.127534info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:41:57Zoai:ri.conicet.gov.ar:11336/143321instacron: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 10:41:58.113CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
title Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
spellingShingle Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
Iramain, Maximiliano Alberto
DFT CALCULATIONS
FORCE FIELD
MOLECULAR STRUCTURE
POTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALT
VIBRATIONAL SPECTRA
title_short Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
title_full Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
title_fullStr Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
title_full_unstemmed Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
title_sort Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
dc.creator.none.fl_str_mv Iramain, Maximiliano Alberto
Ledesma, Ana Estela
Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Brandan, Silvia Antonia
author Iramain, Maximiliano Alberto
author_facet Iramain, Maximiliano Alberto
Ledesma, Ana Estela
Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Brandan, Silvia Antonia
author_role author
author2 Ledesma, Ana Estela
Imbarack, Elizabeth
Bongiorno, Patricio Leyton
Brandan, Silvia Antonia
author2_role author
author
author
author
dc.subject.none.fl_str_mv DFT CALCULATIONS
FORCE FIELD
MOLECULAR STRUCTURE
POTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALT
VIBRATIONAL SPECTRA
topic DFT CALCULATIONS
FORCE FIELD
MOLECULAR STRUCTURE
POTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALT
VIBRATIONAL SPECTRA
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Potassium 1-fluorobenzoyltrifluoroborate (FBTFB) salt was characterized using Fourier Transformed Infrared (FT-IR) and Raman solid-state spectroscopies as well as ultraviolet–visible spectroscopy in aqueous solution. The functional hybrid B3LYP with the 6-311++G** basis set have optimized the structures of salt in gas phase and in aqueous solution with CS symmetries. In solution, the influence of solvent was studied at the same level of theory with the integral equation formalism variant polarised continuum method (IEFPCM) and the universal solvation model. FBTFB has evidenced the lower solvation energy (−81.54 kJ/mol), as compared with other trifluoroborate salts probably due to the presence of F in the 1st position of phenyl ring that decreases the solubility of this salt. NBO studies clearly support the ionic characteristics of K+F− and K+O− bonds and the high energy values of LPF17→ LP*B14 transitions (ΔΕn→n*) while AIM analyses suggest a high stability of salt in both media due to three ionic and one C–H⋅⋅⋅F interactions. Analyses of frontier orbitals have suggested that the FBTFB salt is more reactive in solution than in gas phase and, than 2-phenylacetyl-trifluoroborate (PTFB) in the two media possibly because FBTFB presents higher global electrophilicity (ω) and nucleophilicity indexes (E) in both media than PTFB. Here, the calculated harmonic force fields, scaled force constants and complete assignments of all vibration normal modes expected for FBTFB in both media are reported. Predicted IR, Raman and UV–Visible spectra have shown good concordance when they are compared with the corresponding experimental ones.
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; Argentina
Fil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; Argentina
Fil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; Chile
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General; Argentina
description Potassium 1-fluorobenzoyltrifluoroborate (FBTFB) salt was characterized using Fourier Transformed Infrared (FT-IR) and Raman solid-state spectroscopies as well as ultraviolet–visible spectroscopy in aqueous solution. The functional hybrid B3LYP with the 6-311++G** basis set have optimized the structures of salt in gas phase and in aqueous solution with CS symmetries. In solution, the influence of solvent was studied at the same level of theory with the integral equation formalism variant polarised continuum method (IEFPCM) and the universal solvation model. FBTFB has evidenced the lower solvation energy (−81.54 kJ/mol), as compared with other trifluoroborate salts probably due to the presence of F in the 1st position of phenyl ring that decreases the solubility of this salt. NBO studies clearly support the ionic characteristics of K+F− and K+O− bonds and the high energy values of LPF17→ LP*B14 transitions (ΔΕn→n*) while AIM analyses suggest a high stability of salt in both media due to three ionic and one C–H⋅⋅⋅F interactions. Analyses of frontier orbitals have suggested that the FBTFB salt is more reactive in solution than in gas phase and, than 2-phenylacetyl-trifluoroborate (PTFB) in the two media possibly because FBTFB presents higher global electrophilicity (ω) and nucleophilicity indexes (E) in both media than PTFB. Here, the calculated harmonic force fields, scaled force constants and complete assignments of all vibration normal modes expected for FBTFB in both media are reported. Predicted IR, Raman and UV–Visible spectra have shown good concordance when they are compared with the corresponding experimental ones.
publishDate 2020
dc.date.none.fl_str_mv 2020-03
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/11336/143321
Iramain, Maximiliano Alberto; Ledesma, Ana Estela; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Brandan, Silvia Antonia; Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations; Elsevier Science; Journal of Molecular Structure; 1204; 3-2020; 1-11
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/143321
identifier_str_mv Iramain, Maximiliano Alberto; Ledesma, Ana Estela; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Brandan, Silvia Antonia; Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations; Elsevier Science; Journal of Molecular Structure; 1204; 3-2020; 1-11
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/https://www.sciencedirect.com/science/article/abs/pii/S0022286019316436
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2019.127534
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 13.070432

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