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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
2021-09-27T13:30:55Z
dc.date.issued
2019-12
dc.identifier.citation
Iramain, Maximiliano Alberto; Brandan, Silvia Antonia; Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations; Springer; Journal of Molecular Modeling; 25; 12; 12-2019
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/141564
dc.description.abstract
The structural, electronic, and topological properties of a series of four members of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts have been explored by using ab initio calculations with the hybrid B3LYP/6-311++G** method. According to the potential energy surface only the properties for the most stable conformer of each member of the series and their anions were analyzed in function of electronegativity and atomic radius of X. The results show that when X=H, the salt and its anion have symmetry CS while the symmetry change to C1 for the halogenated F, Cl, and Br derivatives and their anions. Both, electronegativity and atomic radius properties show higher effects on V than on μ. Similar behaviors are observed when the Mulliken charges on N and X atoms are analyzed vs electronegativites, and atomic radius of X while an important decreasing on NPA charges of X is observed when increase its electronegativity. The strong influence of electronegativity and atomic radius of X are evidenced in the low bond order value observed in the C1 atom of F salt. The strong energetic π*C2-C3 → π*C4-C5 transition observed only for the F salt confer to it a high stability. The frontier orbitals have revealed that the 6-H-IFTB salt is the less reactive species while the higher reactivity is predicted for the Br salt. Evidently, the smaller electronegativity and higher atomic radius of Br justify the high reactivity predicted for its salt. [Figure not available: see fulltext.].
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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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
AIM
dc.subject
ATOMIC CHARGES
dc.subject
DFT CALCULATIONS
dc.subject
MOLECULAR STRUCTURE
dc.subject
NBO
dc.subject
POTASSIUM 6-X-2-ISONICOTINOYLTRIFLUOROBORATE SALTS
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
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio 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
2021-07-30T18:54:05Z
dc.journal.volume
25
dc.journal.number
12
dc.journal.pais
Alemania
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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: Brandan, Silvia Antonia. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica. Cátedra de Química General.; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán; Argentina
dc.journal.title
Journal of Molecular Modeling
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1007/s00894-019-4234-x
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-019-4234-x
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