FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt

Autores
Iramain, Maximiliano Alberto; Davies, Lilian Emilia; Brandan, Silvia Antonia
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the K?O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A?+ 13 A″ were completely assigned and their force constants are also reported.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Davies, Lilian Emilia. Universidad Nacional de Salta; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; Argentina
Materia
Dft Calculations
Force Field
Molecular Structure
Potassium 3-Furoyltrifluoroborate Salt
Vibrational Spectra
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:11336/81454
Acceder
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network_name_str CONICET Digital (CONICET)
spelling FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate saltIramain, Maximiliano AlbertoDavies, Lilian EmiliaBrandan, Silvia AntoniaDft CalculationsForce FieldMolecular StructurePotassium 3-Furoyltrifluoroborate SaltVibrational Spectrahttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the K?O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A?+ 13 A″ were completely assigned and their force constants are also reported.Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; ArgentinaFil: Davies, Lilian Emilia. Universidad Nacional de Salta; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaFil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; ArgentinaElsevier Science2018-04info: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/11336/81454Iramain, Maximiliano Alberto; Davies, Lilian Emilia; Brandan, Silvia Antonia; FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt; Elsevier Science; Journal of Molecular Structure; 1158; 4; 4-2018; 245-2540022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286018300620?via%3Dihubinfo:eu-repo/semantics/altIdentifier/url/https://doi.org/10.1016/j.molstruc.2018.01.040info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:43:00Zoai:ri.conicet.gov.ar:11336/81454instacron: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 09:43:00.44CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
title FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
spellingShingle FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
Iramain, Maximiliano Alberto
Dft Calculations
Force Field
Molecular Structure
Potassium 3-Furoyltrifluoroborate Salt
Vibrational Spectra
title_short FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
title_full FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
title_fullStr FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
title_full_unstemmed FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
title_sort FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt
dc.creator.none.fl_str_mv Iramain, Maximiliano Alberto
Davies, Lilian Emilia
Brandan, Silvia Antonia
author Iramain, Maximiliano Alberto
author_facet Iramain, Maximiliano Alberto
Davies, Lilian Emilia
Brandan, Silvia Antonia
author_role author
author2 Davies, Lilian Emilia
Brandan, Silvia Antonia
author2_role author
author
dc.subject.none.fl_str_mv Dft Calculations
Force Field
Molecular Structure
Potassium 3-Furoyltrifluoroborate Salt
Vibrational Spectra
topic Dft Calculations
Force Field
Molecular Structure
Potassium 3-Furoyltrifluoroborate 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 The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the K?O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A?+ 13 A″ were completely assigned and their force constants are also reported.
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
Fil: Davies, Lilian Emilia. Universidad Nacional de Salta; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán; Argentina
description The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV?Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV?visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the K?O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A?+ 13 A″ were completely assigned and their force constants are also reported.
publishDate 2018
dc.date.none.fl_str_mv 2018-04
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/11336/81454
Iramain, Maximiliano Alberto; Davies, Lilian Emilia; Brandan, Silvia Antonia; FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt; Elsevier Science; Journal of Molecular Structure; 1158; 4; 4-2018; 245-254
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/81454
identifier_str_mv Iramain, Maximiliano Alberto; Davies, Lilian Emilia; Brandan, Silvia Antonia; FT-IR, FT-Raman and UV–visible spectra of potassium 3-furoyltrifluoroborate salt; Elsevier Science; Journal of Molecular Structure; 1158; 4; 4-2018; 245-254
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/pii/S0022286018300620?via%3Dihub
info:eu-repo/semantics/altIdentifier/url/https://doi.org/10.1016/j.molstruc.2018.01.040
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
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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