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Vibrational analysis of the H 4 I 2 O 10 2− ion in CuH 4 I 2 O 10 ·6H 2 O
Author(s) -
Jaquet R.,
Haeuseler H.
Publication year - 2008
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1889
Subject(s) - wavenumber , raman spectroscopy , ion , chemistry , molecular vibration , range (aeronautics) , infrared , analytical chemistry (journal) , computational chemistry , crystallography , materials science , physics , organic chemistry , optics , composite material
Vibrational wavenumbers (IR and Raman) have been calculated for the diperiodate ion H 4 I 2 O 10 2− on the basis of a DFT method and assigned to experimental wavenumbers obtained from CuH 4 I 2 O 10 ·6H 2 O. To obtain vibrational wavenumbers in the range comparable to the experiment it was necessary to use the complex [(H 4 I 2 O 10 ) 7 (Cu(H 2 O) 6 ) 6 ] 2− . Smaller complexes lead to much too high wavenumbers for the O‐H stretching vibrations and to too small wavenumbers in the range of the internal vibrations of the anion. On the basis of the results of the calculations an assignment of the Raman lines observed for CuH 4 I 2 O 10 · 6H 2 O to the vibrational modes is given. Copyright © 2008 John Wiley & Sons, Ltd.