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Possible stable structures of various 2,2′-bipyridine (bpy) and 1,10-phenanthroline (phen) complexes, [Ni(bpy)3]2+, [Co(bpy)3]2+, [Fe(bpy)3]2+ and Fe(phen)2(NCS)2, were optimized for different spin states of the metals, and the spectra computed for every form were compared with the experimental IR spectra of the compounds. It is demonstrated that the changes in spin states of the metals influence both geometry and vibrational spectra of the complexes. Spectral changes are predicted not only in the low frequency range, corresponding to metal–ligand vibrations, but also in the mid-IR range, where ligand vibrations are active. Detailed computational analysis in combination with the corresponding spectroscopic experiment shows that the spectral changes are of a similar character for complexes with the same ligands independent on the central metal and can be used as spectroscopic markers of the electronic state of the latter. Found spectral markers have been validated at a number of complexes of Fe(II), Ni(II), Co(II), Zn(II) and Cu(II) with bpy and phen ligands.
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