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Artículo

New thiourea and urea derivatives containing trifluoromethyl- and bis-triflouromethyl-4H-chromen-3-yl substituents

Alcívar León, Christian DavidIcon ; Echeverría, Gustavo AlbertoIcon ; Piro, Oscar EnriqueIcon ; Ulic, Sonia ElizabethIcon ; Jios, Jorge Luis; Luna Tapia, C. A.; Mera Guzmán, M. F.
Fecha de publicación: 02/2019
Editorial: Taylor & Francis Ltd
Revista: Molecular Physics
ISSN: 0026-8976
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física Atómica, Molecular y Química; Físico-Química, Ciencia de los Polímeros, Electroquímica; Química Orgánica

Resumen

Two new thiourea (1) and urea (2) derivatives, substituted with 2-trifluoromethyl-4H-chromen-3-yl moieties at defined positions, were obtained by convenient synthetic methodologies. The pure compounds were studied in solid state by vibrational spectroscopy (FT-IR and Raman) and in solution by NMR and UV–Vis spectroscopy. The crystal structure of the urea derivative (compound 2) was also determined by X-ray diffraction. The crystal packing is governed by N–H···O intramolecular interactions of moderate strength in a self-assembled dimer of the terminal amide fragment (C(=O)–NH2). Hirshfeld surface and 2D-fingerprint plots were also performed to characterise the role in the packing stabilisation of all contacts, including weak C–H···F hydrogen bonds and π–π stacking interactions. For both compounds, the tentative assignment of vibrational and electronic spectra was assisted by theoretical calculations. Besides, to evaluate the influence on the pharmacokinetic and pharmacodynamic properties of molecules with –CF3 groups, the anti-microbial activity of the title compounds was tested against the standard strains of various Gram-positive and Gram-negative organisms with noteworthy antimicrobial effect over Staphylococcus aureus, Klebsiella pneumoniae and Salmonella typhi.
Palabras clave: 2-TRIFLUOROMETHYLCHROMONES , HIRSHFELD SURFACE ANALYSIS , QUANTUM CHEMICAL CALCULATIONS , SPECTROSCOPIC PROPERTIES , STRUCTURAL X-RAY DIFFRACTION
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info:eu-repo/semantics/restrictedAccess 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/11336/116839
DOI: https://doi.org/10.1080/00268976.2018.1514132
URL: https://www.tandfonline.com/doi/full/10.1080/00268976.2018.1514132
Colecciones
Articulos(IFLP)
Articulos de INST.DE FISICA LA PLATA
Articulos(CEQUINOR)
Articulos de CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Citación
Alcívar León, Christian David; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Ulic, Sonia Elizabeth; Jios, Jorge Luis; et al.; New thiourea and urea derivatives containing trifluoromethyl- and bis-triflouromethyl-4H-chromen-3-yl substituents; Taylor & Francis Ltd; Molecular Physics; 117; 3; 2-2019; 368-381
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