INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Experimental and theoretical study of the structure and vibrational spectra of valpromide, C7H15CONH2
Autor/es:
NIEVES C. COMELLI; NESTOR E. MASSA; EDUARDO A. CASTRO; LUIS BRUNO BLANCH; ALICIA H. JUBERT
Revista:
JOURNAL OF RAMAN SPECTROSCOPY
Editorial:
JOHN WILEY & SONS, LTD.
Referencias:
Lugar: THE ATRIUM, SOUTHERN GATE, CHICHESTER P019 8SQ, UK; Año: 2008
ISSN:
0377-0486
Resumen:
In this work we present results of the conformational and vibrational properties of valpromide (Vpd), an amide with antiepileptic activity, studied by IR and Raman spectroscopy at 300 and 77K. Experimental data are compared against ab initio calculations performed at B3LYP level with inclusion of solvatation effects. Experimental results, reinforced by theoretical calculations, points out that Vpd has three conformers on the potential energy surface, with different structures that can be identified in the C=O and NH spectral regions. These conformers are defined by different angular arrays of the dihedral angles formed with the C=O, C-N and Ca-H, C-C of the aliphatic chain bonds. The existence of different conformations and structures are discussed on the basis of results derived from Electronic Localization Function (ELF) and Natural Orbital Bond (NBO) analysis.