HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin
The flavonoids are phenolic substances of low molecular weight, about which are known around 8000 individual compounds. They are abundant in vegetal tissues, apple being one of the most important (particularly its skin). These compounds are characterized to have a high antioxidant activity, which co...
| Autor: | |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2004 |
| País: | México |
| Institución: | Centro de Investigación en Materiales Avanzados |
| Repositorio: | Fuente de Objetos Científicos Open Access del CIMAV |
| Idioma: | inglés |
| OAI Identifier: | oai:cimav.repositorioinstitucional.mx:1004/596 |
| Acceso en línea: | http://cimav.repositorioinstitucional.mx/jspui/handle/1004/596 |
| Access Level: | acceso abierto |
| Palabra clave: | info:eu-repo/classification/Autor/QuercetinFlavonoidsDFTMolecular structureInfrared spectrumUltraviolet spectrum info:eu-repo/classification/cti/2 info:eu-repo/classification/cti/23 |
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HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetinMARIO DANIEL GLOSSMAN MITNIKinfo:eu-repo/classification/Autor/QuercetinFlavonoidsDFTMolecular structureInfrared spectrumUltraviolet spectruminfo:eu-repo/classification/cti/2info:eu-repo/classification/cti/23info:eu-repo/classification/cti/23The flavonoids are phenolic substances of low molecular weight, about which are known around 8000 individual compounds. They are abundant in vegetal tissues, apple being one of the most important (particularly its skin). These compounds are characterized to have a high antioxidant activity, which confers to them pharmacological properties useful for the treatment of several diseases. In this work, we make use of a new model chemistry within Density Functional Theory, which is called CHIH-DFT, to calculate the molecular structure of quercetin, as well to predict its infrared and ultraviolet spectra. The calculated values are compared with the experimental data available for this molecule as a mean of validation of our proposed chemistry model. The predicted results are in excellent agreement with the experimental ones.2004info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://cimav.repositorioinstitucional.mx/jspui/handle/1004/596reponame:Fuente de Objetos Científicos Open Access del CIMAVinstname:Centro de Investigación en Materiales Avanzadosinstacron:CIMAVenginfo:eu-repo/semantics/reference/DOI/https://doi.org/10.1016/j.theochem.2004.04.054citation:Mendoza-Wilson, A. M., & Glossman-Mitnik, D. (2004). CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin. Journal of Molecular Structure: THEOCHEM, 681(1), 71-76.info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0oai:cimav.repositorioinstitucional.mx:1004/5962024-08-28T03:18:56Z |
| dc.title.none.fl_str_mv |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| title |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| spellingShingle |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin MARIO DANIEL GLOSSMAN MITNIK info:eu-repo/classification/Autor/QuercetinFlavonoidsDFTMolecular structureInfrared spectrumUltraviolet spectrum info:eu-repo/classification/cti/2 info:eu-repo/classification/cti/23 info:eu-repo/classification/cti/23 |
| title_short |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| title_full |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| title_fullStr |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| title_full_unstemmed |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| title_sort |
HIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin |
| dc.creator.none.fl_str_mv |
MARIO DANIEL GLOSSMAN MITNIK |
| author |
MARIO DANIEL GLOSSMAN MITNIK |
| author_facet |
MARIO DANIEL GLOSSMAN MITNIK |
| author_role |
author |
| dc.subject.none.fl_str_mv |
info:eu-repo/classification/Autor/QuercetinFlavonoidsDFTMolecular structureInfrared spectrumUltraviolet spectrum info:eu-repo/classification/cti/2 info:eu-repo/classification/cti/23 info:eu-repo/classification/cti/23 |
| topic |
info:eu-repo/classification/Autor/QuercetinFlavonoidsDFTMolecular structureInfrared spectrumUltraviolet spectrum info:eu-repo/classification/cti/2 info:eu-repo/classification/cti/23 info:eu-repo/classification/cti/23 |
| description |
The flavonoids are phenolic substances of low molecular weight, about which are known around 8000 individual compounds. They are abundant in vegetal tissues, apple being one of the most important (particularly its skin). These compounds are characterized to have a high antioxidant activity, which confers to them pharmacological properties useful for the treatment of several diseases. In this work, we make use of a new model chemistry within Density Functional Theory, which is called CHIH-DFT, to calculate the molecular structure of quercetin, as well to predict its infrared and ultraviolet spectra. The calculated values are compared with the experimental data available for this molecule as a mean of validation of our proposed chemistry model. The predicted results are in excellent agreement with the experimental ones. |
| publishDate |
2004 |
| dc.date.none.fl_str_mv |
2004 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
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article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://cimav.repositorioinstitucional.mx/jspui/handle/1004/596 |
| url |
http://cimav.repositorioinstitucional.mx/jspui/handle/1004/596 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/reference/DOI/https://doi.org/10.1016/j.theochem.2004.04.054 citation:Mendoza-Wilson, A. M., & Glossman-Mitnik, D. (2004). CHIH-DFT determination of the molecular structure, infrared and ultraviolet spectra of the flavonoid quercetin. Journal of Molecular Structure: THEOCHEM, 681(1), 71-76. |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/4.0 |
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openAccess |
| rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-nd/4.0 |
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application/pdf |
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reponame:Fuente de Objetos Científicos Open Access del CIMAV instname:Centro de Investigación en Materiales Avanzados instacron:CIMAV |
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CIMAV |
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