Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds

Autores
Iriarte, Ana Graciela; Argüello, Gustavo Alejandro
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric interactions over the C=O and O - O stretching vibrations were evaluated for all the molecules. The carbonylic stretching mode is mainly affected by the inductive interaction, while the lone pair delocalization LpO →σO-C shows a stronger influence on the O-O stretching vibrations. The mesomeric interaction is relevant in determining the planar geometry of the XC(O)O group around the Csp2 atom.
Fil: Iriarte, Ana Graciela. 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
Fil: Argüello, Gustavo Alejandro. 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
Materia
Nbo
Peroxides
Stereoelectronic Effects
Theoretical Calculations
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/70467
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compoundsIriarte, Ana GracielaArgüello, Gustavo AlejandroNboPeroxidesStereoelectronic EffectsTheoretical Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric interactions over the C=O and O - O stretching vibrations were evaluated for all the molecules. The carbonylic stretching mode is mainly affected by the inductive interaction, while the lone pair delocalization LpO →σO-C shows a stronger influence on the O-O stretching vibrations. The mesomeric interaction is relevant in determining the planar geometry of the XC(O)O group around the Csp2 atom.Fil: Iriarte, Ana Graciela. 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; ArgentinaFil: Argüello, Gustavo Alejandro. 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; ArgentinaElsevier Science2010-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70467Iriarte, Ana Graciela; Argüello, Gustavo Alejandro; Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds; Elsevier Science; Journal of Molecular Structure; 978; 1-3; 8-2010; 20-250022-2860CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286009006486info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2009.10.011info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:48:06Zoai:ri.conicet.gov.ar:11336/70467instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:48:06.4CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
title Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
spellingShingle Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
Iriarte, Ana Graciela
Nbo
Peroxides
Stereoelectronic Effects
Theoretical Calculations
title_short Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
title_full Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
title_fullStr Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
title_full_unstemmed Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
title_sort Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds
dc.creator.none.fl_str_mv Iriarte, Ana Graciela
Argüello, Gustavo Alejandro
author Iriarte, Ana Graciela
author_facet Iriarte, Ana Graciela
Argüello, Gustavo Alejandro
author_role author
author2 Argüello, Gustavo Alejandro
author2_role author
dc.subject.none.fl_str_mv Nbo
Peroxides
Stereoelectronic Effects
Theoretical Calculations
topic Nbo
Peroxides
Stereoelectronic Effects
Theoretical Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric interactions over the C=O and O - O stretching vibrations were evaluated for all the molecules. The carbonylic stretching mode is mainly affected by the inductive interaction, while the lone pair delocalization LpO →σO-C shows a stronger influence on the O-O stretching vibrations. The mesomeric interaction is relevant in determining the planar geometry of the XC(O)O group around the Csp2 atom.
Fil: Iriarte, Ana Graciela. 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
Fil: Argüello, Gustavo Alejandro. 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
description Stereoelectronic effects were investigated in a series of peroxy fluorocarbooxygenated compounds, using experimental infrared data, theoretical calculations and NBO analysis. The influence of inductive, anomeric and mesomeric interactions over the C=O and O - O stretching vibrations were evaluated for all the molecules. The carbonylic stretching mode is mainly affected by the inductive interaction, while the lone pair delocalization LpO →σO-C shows a stronger influence on the O-O stretching vibrations. The mesomeric interaction is relevant in determining the planar geometry of the XC(O)O group around the Csp2 atom.
publishDate 2010
dc.date.none.fl_str_mv 2010-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/70467
Iriarte, Ana Graciela; Argüello, Gustavo Alejandro; Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds; Elsevier Science; Journal of Molecular Structure; 978; 1-3; 8-2010; 20-25
0022-2860
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70467
identifier_str_mv Iriarte, Ana Graciela; Argüello, Gustavo Alejandro; Study of the influence of stereoelectronic interactions on the vibrational frequencies of a series of peroxy fluorocarbooxygenated compounds; Elsevier Science; Journal of Molecular Structure; 978; 1-3; 8-2010; 20-25
0022-2860
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022286009006486
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2009.10.011
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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