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dc.contributor.author Chain, Fernando Ezequiel
dc.contributor.author Romano, Elida
dc.contributor.author Leyton, Patricio
dc.contributor.author Paipa, Carolina
dc.contributor.author Catalan, Cesar Atilio Nazareno
dc.contributor.author Fortuna, Antonio Mario
dc.contributor.author Brandán, Silvia Antonia
dc.date.available 2017-02-06T21:27:31Z
dc.date.issued 2014-05
dc.identifier.citation 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
dc.identifier.issn 0022-2860
dc.identifier.uri http://hdl.handle.net/11336/12584
dc.description.abstract 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.
dc.format application/pdf
dc.language.iso eng
dc.publisher Elsevier Science
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject Cnicin
dc.subject Vibrational spectra
dc.subject Molecular structure
dc.subject Force field
dc.subject.classification Otras Ciencias Químicas
dc.subject.classification Ciencias Químicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title An experimental study of the structural and vibrational properties of sesquiterpene lactone cnicin using FT-IR, FT-Raman, UV–visible and NMR spectroscopies
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2017-02-03T14:02:38Z
dc.journal.volume 1065-1066
dc.journal.pagination 160-169
dc.journal.pais Países Bajos
dc.journal.ciudad Amsterdam
dc.description.fil 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
dc.description.fil Fil: Romano, Elida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina
dc.description.fil Fil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; Chile
dc.description.fil Fil: Paipa, Carolina. Universidad Andres Bello; Chile
dc.description.fil 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
dc.description.fil Fil: Fortuna, Antonio Mario. Universidad Nacional de Tucumán. Facultad de Agronomía y Zootecnia; Argentina
dc.description.fil Fil: Brandán, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina
dc.journal.title Journal Of Molecular Structure
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2014.02.057
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286014002440


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)