Mostrar el registro sencillo del ítem
dc.contributor.author
Iramain, Maximiliano Alberto
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Ledesma, Ana Estela
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.contributor.author
Imbarack, Elizabeth
dc.contributor.author
Bongiorno, Patricio Leyton
dc.contributor.author
Brandan, Silvia Antonia
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.date.available
2021-10-12T18:29:56Z
dc.date.issued
2020-03
dc.identifier.citation
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
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/143321
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
DFT CALCULATIONS
dc.subject
FORCE FIELD
dc.subject
MOLECULAR STRUCTURE
dc.subject
POTASSIUM 1-FLUOROBENZOYLTRIFLUOROBORATE SALT
dc.subject
VIBRATIONAL SPECTRA
dc.subject.classification
Otras Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Spectroscopic studies on the potassium 1-fluorobenzoyltrifluoroborate salt by using the FT-IR, Raman and UV–Visible spectra and DFT calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-04-28T21:15:33Z
dc.journal.volume
1204
dc.journal.pagination
1-11
dc.journal.pais
Países Bajos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.journal.ciudad
Amsterdam
dc.description.fil
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
dc.description.fil
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
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. Instituto de Química Inorgánica. Cátedra de Química General; Argentina
dc.journal.title
Journal of Molecular Structure
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286019316436
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2019.127534
Archivos asociados