EXPERIMENTAL AND THEORETICAL STUDY OF THE STRUCTURE AND VIBRATIONAL SPECTRA OF VALPROMIDE,

NIEVES C. COMELLI; NESTOR E. MASSA; EDUARDO A. CASTRO; LUIS BRUNO BLANCH; ALICIA H. JUBERT

JOURNAL OF RAMAN SPECTROSCOPY

Wiley-Blackwell

Lugar: New York; Año: 2009 vol. 40 p. 6 - 17

0377-0486

In this work,wepresent resultsof theconformationalandvibrational properties ofvalpromide(Vpd),anamidewithantiepileptic activity, studied by IR and Raman spectroscopy at 300 and 77 K, and 300 K, respectively. Experimental data are compared against ab initio calculations performed at B3LYP level with the inclusion of solvatation effects. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd. ab initio calculations performed at B3LYP level with the inclusion of solvatation effects. Experimental results, reinforced by theoretical calculations, point 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 C–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. Copyrightc 2009 John Wiley & Sons, Ltd.c 2009 John Wiley & Sons, Ltd.