CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Experimental and Theoretical Vibrational Study of the Oxotetrachlorochromate (V) Anion in [AsPh4][CrOCl4]
M. L. ROLDÁN; S. A. BRANDÁN; E. L. VARETTI; A. BEN ALTABEF
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Año: 2006 vol. 632 p. 2495 - 2495
Infrared and Raman spectra were obtained for tetraphenylarsonium oxotetrachlorochromate (V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4-, were studied employing Density Functional Theory (DFT) methods. A comparative theoretical study were performed in order to determine the best level of theory and basis set to reproduce the experimental geometrical parameters and vibrational frequencies. Such frequencies served as a basis for the calculation of the scaled quantum mechanical (SQM) force field for the anion. The obtained results were compared with those obtained previously for the VOCl4- anion.