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dc.contributor.author
Lizarraga, Emilio Fernando
dc.contributor.author
Romano, Élida
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Raschi, Ana Beatriz
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Leyton, Patricio
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Paipa, Carolina
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Catalan, Cesar Atilio Nazareno
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Brandan, Silvia Antonia
dc.date.available
2017-10-17T19:31:18Z
dc.date.issued
2013-06
dc.identifier.citation
Lizarraga, Emilio Fernando; Romano, Élida; Raschi, Ana Beatriz; Leyton, Patricio; Paipa, Carolina; et al.; A structural and vibrational study of dehydrofukinone combining FTIR, FTRaman, UV–visible and NMR spectroscopies with DFT calculations; Elsevier Science; Journal Of Molecular Structure; 1048; 6-2013; 331-338
dc.identifier.issn
0022-2860
dc.identifier.uri
http://hdl.handle.net/11336/26752
dc.description.abstract
The vibrational and electronic properties of 4b,5b-eremophil-7(11)9-dien-8-one, also known as dehydrofukinone (DHF), have been investigated by using experimental FT-IR, FT-Raman, NMR and UV spectra techniques and density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G and 6-311++G basis sets. The calculated vibrational frequencies and the chemical shifts were successfully compared with the corresponding experimental values. The DFT calculations were combined with the Pulay’s scaled quantum mechanical force field (SQMFF) methodology in order to perform a complete assignment of the observed bands in the vibrational spectra. The comparison of the theoretical ultraviolet–visible spectrum with the corresponding experimental demonstrates a good concordance. The natural bond orbital (NBO) study reveals for the isopropyliden and the two rings of DHF the characteristics of the electronic delocalization, while the corresponding topological properties of electronic charge density were analyzed by employing Bader’s Atoms in the Molecules theory (AIM).
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
Dehydrofukinone
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Vibrational Spectra
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Molecular Structure
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Force Field
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Dft Calculations
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A structural and vibrational study of dehydrofukinone combining FTIR, FTRaman, UV–visible and NMR spectroscopies with 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
2016-07-25T19:31:09Z
dc.journal.volume
1048
dc.journal.pagination
331-338
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
dc.description.fil
Fil: Romano, Élida. Universidad Nacional de Tucuman. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Raschi, Ana Beatriz. Universidad Nacional de Tucuman. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorganica; Argentina
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Fil: Leyton, Patricio. Pontificia Universidad Catolica de Valparaiso; Chile
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Fil: Paipa, Carolina. Universidad de Playa Ancha; Chile
dc.description.fil
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Tucuman. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorganica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; 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.2013.05.067
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022286013005280
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