Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and Homo-Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

Diego M. Gil, M. E. Defonsi Lestard, O. Estévez-Hernández, J. Duque, E. Reguera

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

© 2015 Elsevier B.V. All rights reserved. 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. Intra-molecular 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.
Original languageAmerican English
Pages (from-to)553-562
Number of pages10
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
DOIs
StatePublished - 15 Jun 2015
Externally publishedYes

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Thiourea
Thioureas
thioureas
Molecular structure
molecular structure
orbitals
Molecules
Molecular interactions
molecular interactions
visible spectrum
Discrete Fourier transforms
electronic spectra
vibrational spectra
Density functional theory
Methanol
Charge transfer
Raman scattering
molecules
Absorption spectra
Electrostatics

Cite this

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title = "Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and Homo-Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea",
abstract = "{\circledC} 2015 Elsevier B.V. All rights reserved. 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. Intra-molecular 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.",
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year = "2015",
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doi = "10.1016/j.saa.2015.02.071",
language = "American English",
pages = "553--562",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier",

}

Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and Homo-Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea. / Gil, Diego M.; Defonsi Lestard, M. E.; Estévez-Hernández, O.; Duque, J.; Reguera, E.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 15.06.2015, p. 553-562.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and Homo-Lumo analysis of 1-benzyl-3-(2-furoyl) thiourea

AU - Gil, Diego M.

AU - Defonsi Lestard, M. E.

AU - Estévez-Hernández, O.

AU - Duque, J.

AU - Reguera, E.

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N2 - © 2015 Elsevier B.V. All rights reserved. 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. Intra-molecular 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.

AB - © 2015 Elsevier B.V. All rights reserved. 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. Intra-molecular 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.

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