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Bipyridine and phenanthroline IR-spectral bands as indicators of metal spin state in hexacoordinated complexes of Fe(II), Ni(II) and Co(II).
Dalton Trans ; 42(5): 1787-97, 2013 Feb 07.
Artigo em Inglês | MEDLINE | ID: mdl-23165737
ABSTRACT
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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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: Dalton Trans Assunto da revista: Química Ano de publicação: 2013 Tipo de documento: Artigo País de afiliação: Federação Russa