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dc.contributor.author
Chain, Fernando Ezequiel
dc.contributor.author
Romano, Elida
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Leyton, Patricio
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Paipa, Carolina
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Catalan, Cesar Atilio Nazareno
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Fortuna, Mario
dc.contributor.author
Brandán, Silvia Antonia
dc.date.available
2017-02-06T21:20:26Z
dc.date.issued
2015-11-05
dc.identifier.citation
Chain, Fernando Ezequiel; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalan, Cesar Atilio Nazareno; et al.; Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations; Elsevier Science; Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy; 150; 5-11-2015; 381-389
dc.identifier.issn
1386-1425
dc.identifier.uri
http://hdl.handle.net/11336/12579
dc.description.abstract
In the present work, the structural and vibrational properties of the sesquiterpene lactone onopordopicrin (OP) were studied by using infrared spectroscopy and density functional theory (DFT) calculations together with the 6-31G∗ basis set. The harmonic vibrational wavenumbers for the optimized geometry were calculated at the same level of theory. The complete assignment of the observed bands in the infrared spectrum was performed by combining the DFT calculations with Pulay’s scaled quantum mechanical force field (SQMFF) methodology. The comparison between the theoretical and experimental infrared spectrum demonstrated good agreement. Then, the results were used to predict the Raman spectrum. Additionally, the structural properties of OP, such as atomic charges, bond orders, molecular electrostatic potentials, characteristics of electronic delocalization and topological properties of the electronic charge density were evaluated by natural bond orbital (NBO), atoms in molecules (AIM) and frontier orbitals studies. The calculated energy band gap and the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) descriptors predicted for OP low reactivity, higher stability and lower electrophilicity index as compared with the sesquiterpene lactone cnicin containing similar rings.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Onopordopicrin
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Vibrational Spectra
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Molecular Structure
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Force Field
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Química Orgánica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT 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
2017-02-03T14:00:48Z
dc.journal.volume
150
dc.journal.pagination
381-389
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
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Fil: Romano, Elida. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina
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Fil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; Chile
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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
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Fil: Fortuna, Mario. Universidad Nacional de Tucumán. Facultad de Agronomía y Zootecnia; Argentina
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Fil: Brandán, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquimica, Quimica y Farmacia. Instituto de Quimica Inorganica; Argentina
dc.journal.title
Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.saa.2015.05.072
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info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S138614251500685X
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