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dc.contributor.author
Gil, Diego Mauricio
dc.contributor.author
Defonsi Lestard, Maria Eliana
dc.contributor.author
Estevez Hernandez, O.
dc.contributor.author
Duque, J.
dc.contributor.author
Reguera, E.
dc.date.available
2016-07-29T15:38:59Z
dc.date.issued
2015-03-09
dc.identifier.citation
Gil, Diego Mauricio; Defonsi Lestard, Maria Eliana; Estevez Hernandez, O.; Duque, J.; Reguera, E.; Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea; Elsevier; Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy; 145; 9-3-2015; 553-562
dc.identifier.issn
0584-8539
dc.identifier.uri
http://hdl.handle.net/11336/6803
dc.description.abstract
Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on basis of the calculated frequencies and comparing with the reported IR and Raman spectra for that thiourea derivative. UV-visible absorption spectra of the compound dissolved in methanol were recorded and analyzed using time dependent density functional theory (TD-DFT). The calculated values for the geometrical parameters of the title compound are consistent with the ones reported from XRD studies. The stability of the molecule, related to hyper-conjugative interactions, and electron delocalization were evaluated using natural bond orbital (NBO) analysis. Intramolecular interactions were studied by AIM approach. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. Molecular electrostatic potential map was performed by the DFT method.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
1-Benzyl-3-(2-Furoyl) Thiourea
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Dft Calculations
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Ir And Raman Spectroscopy
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Aim Approach
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Nbo Analysis
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Homo-Lumo
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Química Inorgánica y Nuclear
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-07-25T19:32:44Z
dc.journal.volume
145
dc.journal.pagination
553-562
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
dc.description.fil
Fil: Defonsi Lestard, Maria Eliana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
dc.description.fil
Fil: Estevez Hernandez, O.. Universidad de la Habana; Cuba
dc.description.fil
Fil: Duque, J.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
dc.description.fil
Fil: Reguera, E.. Instituto Politécnico Nacional. Centro de Investigación en Ciencia Aplicada y Tecnología de Avanzada; México
dc.journal.title
Spectrochimica Acta A: Molecular And Biomolecular Spectroscopy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.saa.2015.02.071
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2015.02.071
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/pmid/25801444
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142515002449
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