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Vibrational spectroscopy: procedures for the calculation of the CO stretchings of carbonyl complexes and determination of their IR and Raman activity

IR bands related to M-C stretchings are not diagnostically significant for the identification of carbonyl groups in the spectra of carbonyl complexes. Otherwise, the frequency, intensity and number of bands for the CO stretchings provide very useful informations about the number of CO ligands and many others structural proprieties, like the presence of bridged CO groups. We report about a relatively simple and useful method for the determination of the CO stretchings of carbonyl complexes, which considers only the bond stretching internal coordinates of the CO groups.

infrared spectra of carbonyl complexes; CO stretching bands; bond stretching coordinates


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