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dc.contributor.author
Iramain, Maximiliano Alberto
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dc.contributor.author
Imbarack, Elizabeth
dc.contributor.author
Bongiorno, Patricio Leyton
dc.contributor.author
Brandan, Silvia Antonia
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dc.date.available
2022-06-22T13:29:35Z
dc.date.issued
2020-01
dc.identifier.citation
Iramain, Maximiliano Alberto; Imbarack, Elizabeth; Bongiorno, Patricio Leyton; Brandan, Silvia Antonia; Characterization of potassium (2-phenylacetyl) trifluoroborate salt by using the UV–Visible, FT-IR and FT-Raman spectra; Elsevier Science; Journal of Molecular Structure; 1200; 1-2020
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/160170
dc.description.abstract
The potassium 2-phenylacetyl-trifluoroborate (PTFB) salt has been experimentally characterized by using FT-IR, FT-Raman and ultraviolet–visible spectroscopies while its structures were theoretically determined in gas phase and in aqueous solution by using B3LYP/6–311++G** method. The studies in solution were performed at the same level of theory with the integral equation formalism variant polarised continuum method (IEFPCM) and the universal solvation model. The comparisons among the predicted IR, Raman and UV–Visible spectra have evidenced good concordance with the corresponding experimental ones. PTFB presents a solvation energy of −87.64 kJ/mol, a value lower than the observed for 5-hydroxypentanoyl-trifluoroborate (HTFB) (−103.73 kJ/mol) and 2-isonicotinoyl-trifluoroborate (ITFB) (−95.05 kJ/mol) and higher than 3-furoyl-trifluoroborate (FTFB) (−84.72 kJ/mol). Evidently, the phenyl ring in PTFB decreases the solubility of this salt, as compared with hydroxypentanoyl chain in HTFB, furoyl ring in FTFB and pyridine ring in IFTB. The bond orders studies support the ionic characteristics of K⋯B bonds while the NBO studies reveal a lower stability of PTFB in aqueous solution, as compared with the value in gas phase probably due to the low solvation energy of PTFB in this medium. The four interactions observed for PTFB in gas phase by the AIM analyses support the high stability of PTFB in gas phase. The gap values show that PTFB is most reactive in gas phase than in aqueous solution while the comparisons with other salts containing pyridine ring instead phenyl one reveal that reactivity increase when in the 5 position of pyridine ring is incorporates a Br atom in the structure of salt. Hence, the following reactivity order it is observed in gas phase: Br-ITFB > ITFB > PTFB changing in solution to: ITFB > Br-ITFB > PTFB. In solution, probably the salt is most reactive due to the most negative nucleophilicity index and higher electrophilicity index. The harmonic force fields, force constants and complete assignments of all vibration normal modes for PTFB in both media for first time are reported.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DFT CALCULATIONS
dc.subject
FORCE FIELD
dc.subject
MOLECULAR STRUCTURE
dc.subject
POTASSIUM 2-PHENYLACETYL-TRIFLUOROBORATE SALT
dc.subject
VIBRATIONAL SPECTRA
dc.subject.classification
Química Orgánica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Characterization of potassium (2-phenylacetyl) trifluoroborate salt by using the UV–Visible, FT-IR and FT-Raman spectra
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-06-13T18:44:40Z
dc.journal.volume
1200
dc.journal.pais
Países Bajos
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dc.description.fil
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.description.fil
Fil: Imbarack, Elizabeth. Pontificia Universidad Católica de Valparaíso; Chile
dc.description.fil
Fil: Bongiorno, Patricio Leyton. Pontificia Universidad Católica de Valparaíso; Chile
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.journal.title
Journal of Molecular Structure
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2019.127057
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286019311573?via%3Dihub
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