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 - 2499

0044-2313

     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.