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dc.contributor.author
Borosky, Gabriela Leonor  
dc.contributor.author
Laali, Kenneth K.  
dc.date.available
2018-11-09T13:44:28Z  
dc.date.issued
2017-05  
dc.identifier.citation
Borosky, Gabriela Leonor; Laali, Kenneth K.; A computational study of SF5-substituted carbocations; Elsevier Science Sa; Journal of Fluorine Chemistry; 197; 5-2017; 118-133  
dc.identifier.issn
0022-1139  
dc.identifier.uri
http://hdl.handle.net/11336/64059  
dc.description.abstract
The effect of the SF5 group as a substituent on various classes of carbocation was probed computationally employing DFT to examine geometrical changes, relative energies, and charge delocalization modes. Relative electron withdrawing power of the SF5 group was compared with CF3, NO2, CN, and SCF3 through isodesmic reactions. NPA charge densities were employed to gauge the influence of SF5 group on the charge delocalization modes in the carbocations.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science Sa  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Carbocations  
dc.subject
Charge Delocalization Modes  
dc.subject
Giao-Dft  
dc.subject
Substituent Effects  
dc.subject
The Sf5 Group  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
A computational study of SF5-substituted carbocations  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-10-22T18:18:47Z  
dc.journal.volume
197  
dc.journal.pagination
118-133  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Borosky, Gabriela Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina  
dc.description.fil
Fil: Laali, Kenneth K.. University of North Florida; Estados Unidos  
dc.journal.title
Journal of Fluorine Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.jfluchem.2017.04.002  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022113917300945  

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