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dc.contributor.author
Iramain, Maximiliano Alberto
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dc.contributor.author
Brandan, Silvia Antonia
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dc.date.available
2021-09-27T13:36:59Z
dc.date.issued
2019-06
dc.identifier.citation
Iramain, Maximiliano Alberto; Brandan, Silvia Antonia; Role of Halogen F---H Bonds in Potassium Trifluoroborate Salts; IJCAR; International Journal of Current Advanced Research; 8; 6; 6-2019; 18527-18529
dc.identifier.issn
2319-6475
dc.identifier.uri
http://hdl.handle.net/11336/141566
dc.description.abstract
In this work, the role of halogen F---H bonds in potassium 3-furoyl-trifluoroborate (FTFB), 2-isonicotinoyl-trifluoroborate (ITFB), 5-hydroxypentanoyl-trifluoroborate (HTFB), 5-Br-2-isonicotinoyl-trifluoroborate (Br-ITFB), 6-chloro-2-isonicotinoyl-trifluoroborate (Cl-ITFB), 4-fluorobenzoyl-trifluoroborate (FBTFB) and 2-phenylacetyl-trifluoroborate (PTFB) salts have been studied in gas phase and in aqueous solution by using NBO and AIM calculations with the hybrid B3LYP/6-311++G** method and the SCRF and SM models. In addition, the corrected solvation energy by using ZPVE and non electrostatic terms, volumes and gap values were evaluated as function of molecular weights of salts by using the same level of theory. The AIM calculations show that the IFTB salt present the lower F---H distances in the two media. Evidently, the presence of a pyridine ring linked to C of C=O groups in IFTB favors the formation of halogen interaction, as compared with furyl and phenyl rings. NBO studies show that the higher delocalizations energies of halogen F---H interactions are observed in the Br-ITFB salt in both media together with the ITFB and Cl-ITFB salts. This study evidence clearly that the halogen F---H interaction play a important role in the reactivity and properties of trifluoroborate salts showing that the FTFB salt has lower volume, low corrected solvation energy and is the less reactive while the most reactive Br-ITFB, Cl-ITFB and IFTB salts present high stabilization energies of halogen F---H interactions and high corrected solvation energies. The analyses of the geometrical C-C, C-B, C=O, C-C-B, C-C-O and O-C-B parameters commons at all salts have showed notable influence on the halogen F---H interactions and on the properties of trifluoroborate salts
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IJCAR
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Potassium trifluoroborate salt
dc.subject
DFT calculations
dc.subject
Vibrational spectra
dc.subject
molecular structure
dc.subject
NBO
dc.subject
AIM
dc.subject.classification
Otras Ciencias Químicas
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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
Role of Halogen F---H Bonds in Potassium Trifluoroborate 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
2021-07-30T18:53:54Z
dc.journal.volume
8
dc.journal.number
6
dc.journal.pagination
18527-18529
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
New York
dc.description.fil
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica. Cátedra de Química General.; Argentina
dc.journal.title
International Journal of Current Advanced Research
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.journalijcar.org/sites/default/files/issue-files/9614-A-2019_0.pdf
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.24327/ijcar.2019.19253.3703
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