Artículo
The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data
Fecha de publicación:
06/2002
Editorial:
Elsevier Science
Revista:
Journal of Molecular Structure
ISSN:
0022-2860
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3), in order to obtain the optimized geometric parameters and conformations for the four molecules, as well as the wavenumbers corresponding to the normal modes of vibration and the associated force constants. The original force field was transformed to local symmetry Coordinates and scaled to reproduce the experimental wavenumbers. The trends observed in geometrical parameters and force constants along the isoelectronic series could be explained making use of the calculated atomic charges.
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Articulos(INQUINOA)
Articulos de INST.DE QUIMICA DEL NOROESTE
Articulos de INST.DE QUIMICA DEL NOROESTE
Citación
Fernández, L. E.; Ben Altabef, Aída; Varetti, Eduardo Lelio; The force constants in the isoelectronic series CF3SO2X (X = F, OH, NH2, CH3): A study based on DFT calculations and experimental data; Elsevier Science; Journal of Molecular Structure; 612; 1; 6-2002; 1-11
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