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dc.contributor.author
Iramain, Maximiliano Alberto
dc.contributor.author
Davies, Lilian Emilia
dc.contributor.author
Brandan, Silvia Antonia
dc.date.available
2020-06-24T12:25:24Z
dc.date.issued
2019-01
dc.identifier.citation
Iramain, Maximiliano Alberto; Davies, Lilian Emilia; Brandan, Silvia Antonia; Structural and spectroscopic differences among the potassium 5-hydroxypentanoyltrifluoroborate salt and the furoyl and isonicotinoyl salts; Elsevier Science; Journal of Molecular Structure; 1176; 1-2019; 718-728
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/108058
dc.description.abstract
FT-IR, FT-Raman and ultravioletevisible spectroscopies were used to characterize the potassium 5-hydroxypentanoyltrifluoroborate salt (HTFB) while the theoretical structures of this salt in gas andaqueous solution phases were studied by using hybrid B3LYP/6-311þþG** calculations and the selfconsistent reaction field (SCRF) and solvation (SM) models because these models consider the solventeffects. Good concordance were obtained among the predicted 1H-, 13C and 19F-NMR chemical shifts forHTFB in aqueous solution with the corresponding experimental available data for this salt in CDCl3. Thecorrected solvation energy by using ZPVE and non electrostatic terms is higher for this salt (103.73 kJ/mol) than those reported for furoyl (84.72 kJ/mol) and isonicotinoyl (95.05 kJ/mol). Evidently, the sidechain in HTFB increase the solubility of this salt in water, as compared with furoyl and isonicotinoyl. TheNBO analyses show that the potassium 2-isonicotinoyltrifluorborate salt in both media is most stablethan hydroxypentanoyl and furoyl salts and, in particular, the side chain in HTFB generates a diminishingof its stability in aqueous solution. Probably, this low stability of HTFB in solution is due to the highersolvation energy and to the n/s* transitions no observed in the other salts. The AIM studies support thehigh stability of isonicotinoyl than the other two salts and, also, reveal the ionic characteristics of theKe--O and Ke--F interactions observed in those three salts. The comparisons of the gap values for thethree species suggest that the most reactive salt is isonicotinoyl while furoyl salt is the less reactive. Thedescriptors show the importance of study these salts in different media because the values in solutionare slightly different in the three salts from those computed in gas phase. In addition, the harmonic forcefields and the scaled internal force constants for the salt in both media are reported together to theircomplete vibrational assignments.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Potassium 5- hydroxypentanoyltrifluoroborate salt
dc.subject
Vibrational spectra Molecular structure Force field DFT calculations
dc.subject
Molecular structure
dc.subject
Force field DFT calculations
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Structural and spectroscopic differences among the potassium 5-hydroxypentanoyltrifluoroborate salt and the furoyl and isonicotinoyl salts
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-06-23T13:19:29Z
dc.journal.volume
1176
dc.journal.pagination
718-728
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentina
dc.description.fil
Fil: Davies, Lilian Emilia. 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. Universidad Nacional de Salta. Facultad de Ciencias Exactas. Departamento de Química. Laboratorio de Química Orgánica; Argentina
dc.description.fil
Fil: Brandan, Silvia Antonia. 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
dc.journal.title
Journal of Molecular Structure
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286018310974?via%3Dihub
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molstruc.2018.09.015
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