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Vibrational Spectra of Eight‐Coordinate Niobium and Tantalum Complexes with Peroxo Ligands: A Theoretical Simulation
Author(s) -
Bayot Daisy,
Devillers Michel,
Peeters Daniel
Publication year - 2005
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200500428
Subject(s) - tantalum , chemistry , raman spectroscopy , niobium , infrared spectroscopy , stoichiometry , infrared , molecular vibration , crystallography , analytical chemistry (journal) , molecule , organic chemistry , optics , physics
A theoretical interpretation of the experimental observations made by vibrational IR and Raman spectroscopy on eight‐coordinate peroxo complexes of niobium( V ) and tantalum( V ) is carried out. The theoretical study, realised on stoichiometric models of general formula [M(O 2 ) 4 ] 3– , [M(O 2 ) 3 L 2 ] x – , cis ‐ and trans ‐[M(O 2 ) 2 L 4 ] y – and [M(O 2 )L 6 ] z – (M = Nb V or Ta V ), provides the normal modes of vibrations involving peroxo ligands, their corresponding calculated frequency and their activity in IR and/or Raman spectroscopy. The theoretical results from the model complexes are compared with experimental IR and Raman spectroscopic data. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)