Ab initio studies on vibrational spectra of Ni(II), Pd(II), and Pt(II) complexes of M′X42− and M′OS32− (M′ = Mo, W; X = O, S)

The vibrational spectra of MM′2X82− and trans-MM′2S6O22− (M = Ni(II), Pd(II), Pt(II); M′ = Mo, W; X = O, S) are calculated using ab initio method at RHF/LanL2DZ level. The calculated vibrational frequencies of MM′2S82− and trans-MM′2O2S62− are evaluated via comparison with experimental data. The results obtained by this method have the deviation <5% for M′S and MS stretching vibrational frequencies, however, relatively higher deviation is obtained for M′O stretching vibrational frequencies. Some vibrational frequencies of these complexes that have not been experimentally reported are also predicted and some of the experimental values are assigned.