CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Comment on Molecular Structure analysis and Spectroscopic Characterization of Carbimazole with experimental (FT-IR, FT-Raman and UV-Vis) techniques and quantum chemical calculations
Autor/es:
ERBEN, MAURICIO FEDERICO
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 1056 p. 216 - 216
ISSN:
0022-2860
Resumen:
The title paper [1] reports the analysis of the vibrational spectra (infrared and Raman) of solid carbimazole based on the computed molecular structure for a rather unusual conformer. The optimized structure does agree neither with the reported crystallographic data nor with previous vibrational studies omitted in [1]. Here, after a careful analysis of the  onformational space, the proper molecular structure of carbimazole has been calculated and the vibrational spectra have been analyzed. These results are in agreement with the available experimental data.
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