Analysis of the effects of trifluoromethyl group on the conformational properties of meta substituted thioacetanilide

Artículo

Autoría

LEZAMA, JOSÉ OSVALDO GUY ; ROBLES, NORMA LIS

Fecha

2021

Editorial y Lugar de Edición

ELSEVIER SCIENCE BV

Revista

JOURNAL OF MOLECULAR STRUCTURE, vol. 1236 ELSEVIER SCIENCE BV

Resumen Información suministrada por el agente en SIGEVA

Derivatives of thioacetanilide show a conformational equilibrium of the anti and syn forms, anti or syn with respect to the N-H and C=S bonds, respectively, which vary with the different experimental conditions of the sample. The presence of a functional group as a substituent of the aromatic ring adds other conformational possibilities, evidenced in the present study of m-trifluoromethylthioacetanilide through different experimental methodologies. The compound under study was obtained in good ... Derivatives of thioacetanilide show a conformational equilibrium of the anti and syn forms, anti or syn with respect to the N-H and C=S bonds, respectively, which vary with the different experimental conditions of the sample. The presence of a functional group as a substituent of the aromatic ring adds other conformational possibilities, evidenced in the present study of m-trifluoromethylthioacetanilide through different experimental methodologies. The compound under study was obtained in good yield upon acetylation of the corresponding aniline followed by a thionation according to Curphey´s method. The liquid sample was characterized through FTIR, FT Raman and NMR (1H, 13C and 19F) spectroscopies and GC/MS spectrometry. The experimental spectra obtained were analyzed considering data reported for related compounds and quantum chemical calculations derived from Density Functional Theory.

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Palabras Clave

SUBSTITUENT EFFECTTHIOACETANILIDE DERIVATIVESDFT CALCULATIONSSPECTRAL CHARACTERIZATION

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http://hdl.handle.net/11336/142443