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dc.contributor.author
Iramain, Maximiliano Alberto
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dc.contributor.author
Ledesma, Ana Estela
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dc.contributor.author
Romani, Davide
dc.contributor.author
Brandan, Silvia Antonia
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dc.date.available
2020-12-09T14:00:26Z
dc.date.issued
2017-12
dc.identifier.citation
Iramain, Maximiliano Alberto; Ledesma, Ana Estela; Romani, Davide ; Brandan, Silvia Antonia; Structural, Electronic, Topological and Vibrational Properties of Isomers of Thymidine ? A Study Combining Spectroscopic Data with DFT Calculations; Human Journals; International Journal of Science and Research Methodology; 8; 12-2017; 137-238
dc.identifier.issn
2454-2008
dc.identifier.uri
http://hdl.handle.net/11336/119943
dc.description.abstract
In this work, the structural, electronic, topological and vibrationalproperties of six Cis and Trans isomers of Thymidine (THY) in gasand aqueous solution phases were studied combining the hybridB3LYP/6-31G* method with the Polarized Continuum Model(PCM) model and the available experimental infrared, Raman, 1HNMR,13C-NMR and UV spectra. Hence, theoretical molecularstructures of two Cis isomers and one Trans isomers of THY weredetermined in the two media for first time. The population analysessuggest the presence in solution of a Trans isomer and of two Cisisomers in accordance with the experimental structures reported byX-ray diffraction by different authors. The study of the charges showclearly the differences between the Cis and Trans isomers where thecharges on the O atoms belonging to the ribose rings in all thestructures, on the N atoms belonging to the glycosidic bond and onthe two chiral C atoms show the higher modifications. TheMolecular Electrostatic Potential (MEP) surface mapped evidenceclearly that the group´s acceptors of H bonds in all the isomers arethe two C=O groups of the pyrimidine rings while the OH groups ofthe ribose rings and the NH group of the pyrimidine rings are donorsof H bonds showing their surfaces colorations red and blue in thosesites, respectively. Natural Bond Orbital (NBO) and QuantumAtoms in Molecules (QAIM) calculations clearly reveal the highstabilities of those three isomers of THY in both media. The frontierorbitals show that in gas phase the decreasing of the gap values aredifferent than those in solution. The vibrational analyses show thepresence of different isomers in both media and confirm that thedifferent positions of the bands are characteristic of their differentstructures. Here, the 1H-NMR, 13C-NMR and UV spectra present areasonable concordance with the corresponding experimental ones.Finally, the spectroscopic studies support the presence of more of anisomer of THY in solution.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Human Journals
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
STRUCTURAL
dc.subject
ELECTRONIC
dc.subject
TOPOLOGICAL
dc.subject
VBRATIONAL
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Structural, Electronic, Topological and Vibrational Properties of Isomers of Thymidine ? A Study Combining Spectroscopic Data 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
2020-12-04T18:39:00Z
dc.journal.volume
8
dc.journal.pagination
137-238
dc.journal.pais
India
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dc.description.fil
Fil: Iramain, Maximiliano Alberto. Universidad Nacional de Santiago del Estero; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Ledesma, Ana Estela. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Romani, Davide. No especifíca;
dc.description.fil
Fil: Brandan, Silvia Antonia. Universidad Nacional de Santiago del Estero; Argentina
dc.journal.title
International Journal of Science and Research Methodology
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://ijsrm.humanjournals.com/structural-electronic-topological-and-vibrational-properties-of-isomers-of-thymidine-a-study-combining-spectroscopic-data-with-dft-calculations/
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