An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies
- Autores
- Chain, Fernando Ezequiel; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalan, Cesar Atilio Nazareno; Fortuna, Antonio Mario; Brandán, Silvia Antonia
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- An experimental and theoretical investigation of cnicin is presented, combining the use of infrared, Raman, NMR and UV–visible spectroscopies with density functional theory (DFT) that employs hybrid B3LYP exchange correlation functional and a 6-31G∗ basis set. The molecular electrostatic potentials, atomic charges, bond orders, stabilization energies, topological properties and energy gap are presented by performing NBO, AIM and HOMO–LUMO calculations at the same level of theory as cnicin. A complete vibrational compound assignment was performed by employing internal coordinate analysis and a scaled quantum mechanical force field (SQMFF) methodology. Comparisons between the theoretical and experimental vibrational and ultraviolet–visible spectra show a strong concordance. The geometrical parameters and NBO studies suggest a probable negative Cotton effect for cnicin, which can be attributed to the π → π∗ transition for an α,β-unsaturated γ-lactone, as reported in the literature.
Fil: Chain, Fernando Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Romano, Elida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina
Fil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; Chile
Fil: Paipa, Carolina. Universidad Andres Bello; Chile
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina
Fil: Fortuna, Antonio Mario. Universidad Nacional de Tucumán. Facultad de Agronomía y Zootecnia; Argentina
Fil: Brandán, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina - Materia
-
Cnicin
Vibrational Spectra
Molecular Structure
Force Field - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/12584
Ver los metadatos del registro completo
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CONICET Digital (CONICET) |
spelling |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopiesChain, Fernando EzequielRomano, ElidaLeyton, PatricioPaipa, CarolinaCatalan, Cesar Atilio NazarenoFortuna, Antonio MarioBrandán, Silvia AntoniaCnicinVibrational SpectraMolecular StructureForce Fieldhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1An experimental and theoretical investigation of cnicin is presented, combining the use of infrared, Raman, NMR and UV–visible spectroscopies with density functional theory (DFT) that employs hybrid B3LYP exchange correlation functional and a 6-31G∗ basis set. The molecular electrostatic potentials, atomic charges, bond orders, stabilization energies, topological properties and energy gap are presented by performing NBO, AIM and HOMO–LUMO calculations at the same level of theory as cnicin. A complete vibrational compound assignment was performed by employing internal coordinate analysis and a scaled quantum mechanical force field (SQMFF) methodology. Comparisons between the theoretical and experimental vibrational and ultraviolet–visible spectra show a strong concordance. The geometrical parameters and NBO studies suggest a probable negative Cotton effect for cnicin, which can be attributed to the π → π∗ transition for an α,β-unsaturated γ-lactone, as reported in the literature.Fil: Chain, Fernando Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Romano, Elida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; ArgentinaFil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; ChileFil: Paipa, Carolina. Universidad Andres Bello; ChileFil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; ArgentinaFil: Fortuna, Antonio Mario. Universidad Nacional de Tucumán. Facultad de Agronomía y Zootecnia; ArgentinaFil: Brandán, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; ArgentinaElsevier Science2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/12584Chain, Fernando Ezequiel; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalan, Cesar Atilio Nazareno; et al.; An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies; Elsevier Science; Journal Of Molecular Structure; 1065-1066; 5-2014; 160-1690022-2860enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2014.02.057info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286014002440info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:21:18Zoai:ri.conicet.gov.ar:11336/12584instacron: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 10:21:18.458CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
title |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
spellingShingle |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies Chain, Fernando Ezequiel Cnicin Vibrational Spectra Molecular Structure Force Field |
title_short |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
title_full |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
title_fullStr |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
title_full_unstemmed |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
title_sort |
An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies |
dc.creator.none.fl_str_mv |
Chain, Fernando Ezequiel Romano, Elida Leyton, Patricio Paipa, Carolina Catalan, Cesar Atilio Nazareno Fortuna, Antonio Mario Brandán, Silvia Antonia |
author |
Chain, Fernando Ezequiel |
author_facet |
Chain, Fernando Ezequiel Romano, Elida Leyton, Patricio Paipa, Carolina Catalan, Cesar Atilio Nazareno Fortuna, Antonio Mario Brandán, Silvia Antonia |
author_role |
author |
author2 |
Romano, Elida Leyton, Patricio Paipa, Carolina Catalan, Cesar Atilio Nazareno Fortuna, Antonio Mario Brandán, Silvia Antonia |
author2_role |
author author author author author author |
dc.subject.none.fl_str_mv |
Cnicin Vibrational Spectra Molecular Structure Force Field |
topic |
Cnicin Vibrational Spectra Molecular Structure Force Field |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
An experimental and theoretical investigation of cnicin is presented, combining the use of infrared, Raman, NMR and UV–visible spectroscopies with density functional theory (DFT) that employs hybrid B3LYP exchange correlation functional and a 6-31G∗ basis set. The molecular electrostatic potentials, atomic charges, bond orders, stabilization energies, topological properties and energy gap are presented by performing NBO, AIM and HOMO–LUMO calculations at the same level of theory as cnicin. A complete vibrational compound assignment was performed by employing internal coordinate analysis and a scaled quantum mechanical force field (SQMFF) methodology. Comparisons between the theoretical and experimental vibrational and ultraviolet–visible spectra show a strong concordance. The geometrical parameters and NBO studies suggest a probable negative Cotton effect for cnicin, which can be attributed to the π → π∗ transition for an α,β-unsaturated γ-lactone, as reported in the literature. Fil: Chain, Fernando Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina Fil: Romano, Elida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina Fil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; Chile Fil: Paipa, Carolina. Universidad Andres Bello; Chile Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina Fil: Fortuna, Antonio Mario. Universidad Nacional de Tucumán. Facultad de Agronomía y Zootecnia; Argentina Fil: Brandán, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina |
description |
An experimental and theoretical investigation of cnicin is presented, combining the use of infrared, Raman, NMR and UV–visible spectroscopies with density functional theory (DFT) that employs hybrid B3LYP exchange correlation functional and a 6-31G∗ basis set. The molecular electrostatic potentials, atomic charges, bond orders, stabilization energies, topological properties and energy gap are presented by performing NBO, AIM and HOMO–LUMO calculations at the same level of theory as cnicin. A complete vibrational compound assignment was performed by employing internal coordinate analysis and a scaled quantum mechanical force field (SQMFF) methodology. Comparisons between the theoretical and experimental vibrational and ultraviolet–visible spectra show a strong concordance. The geometrical parameters and NBO studies suggest a probable negative Cotton effect for cnicin, which can be attributed to the π → π∗ transition for an α,β-unsaturated γ-lactone, as reported in the literature. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-05 |
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/11336/12584 Chain, Fernando Ezequiel; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalan, Cesar Atilio Nazareno; et al.; An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies; Elsevier Science; Journal Of Molecular Structure; 1065-1066; 5-2014; 160-169 0022-2860 |
url |
http://hdl.handle.net/11336/12584 |
identifier_str_mv |
Chain, Fernando Ezequiel; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalan, Cesar Atilio Nazareno; et al.; An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies; Elsevier Science; Journal Of Molecular Structure; 1065-1066; 5-2014; 160-169 0022-2860 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molstruc.2014.02.057 info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286014002440 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf application/pdf application/pdf 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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1844614200910938112 |
score |
13.070432 |