Abstract
AbstractInfrared 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 was performed in order to determine the best level of theory and basis set to reproduce the experimental structure 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.
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