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Artículo

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

Defonsi Lestard, Maria ElianaIcon ; Gil, Diego MauricioIcon ; Estévez Hernández, Osvaldo; Erben, Mauricio FedericoIcon ; Duque, Julio
Fecha de publicación: 07/2015
Editorial: Royal Society of Chemistry
Revista: New Journal of Chemistry
ISSN: 1144-0546
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
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Resumen

1-Benzyl-3-furoyl-1-phenylthiourea is a thiourea derivative synthesized and characterized by means of vibrational spectroscopy (IR and Raman) multinuclear NMR (1H and 13C) and elemental analysis. The geometrical parameters of this compound obtained from XRD studies were compared with the calculated values [B3LYP/6-311++G(d,p)] showing a good agreement. As determined by XRD analysis performed previously, the title compound exhibits the U-shape conformation with the C[double bond, length as m-dash]O and C[double bond, length as m-dash]S double bonds in anticlinal geometry. This conformational feature is mainly dictated by the substitution degree on the thiourea core and the ability to form an intramolecular N–H⋯O[double bond, length as m-dash]C hydrogen bond. The UV-visible absorption spectra of the compound in methanol solution were recorded and analyzed using time dependent density functional theory (TD-DFT). Molecular stability was investigated by applying the natural bond (NBO) analysis. Intermolecular interactions were evaluated by means of the AIM approach. The calculated HOMO and LUMO energies show that the charge transfer occurs in the molecule. The molecular electrostatic potential map was calculated by the DFT method. Non-linear optical (NLO) behavior of the title compound was investigated by determining the electric dipole moment, polarizability α, and hyperpolarizability β using B3LYP/6-311++G(d,p) approximation.
Palabras clave: 1-Benzyl-3-Furoyl-1-Phenylthiourea , Dft Calculations , Ir And Raman Spectroscopy , Aim Approach , Nbo Analysis
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/43670
DOI: https://dx.doi.org/10.1039/c5nj01210d
URL: http://pubs.rsc.org/en/Content/ArticleLanding/2015/NJ/C5NJ01210D#!divAbstract
Colecciones
Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Defonsi Lestard, Maria Eliana; Gil, Diego Mauricio; Estévez Hernández, Osvaldo; Erben, Mauricio Federico; Duque, Julio; Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study; Royal Society of Chemistry; New Journal of Chemistry; 39; 9; 7-2015; 7459-7471
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