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'IR spectra' in keywords Facet   Publication Year 2001  [X]
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1Author    Wolfgang Beck, ThomasM. KlapötkeRequires cookie*
 Title    and IR Frequencies of the Anionic Fulminate Complexes [Co(CNO)6]3-, [Ni(CNO)4]2-, [Zn(CNO)4]2-, [Pt(CNO)4]2", [Au(CNO)2] ' and [Hg(CNO)4]2  
 Abstract    The structural parameters and IR frequencies of the following anionic fulminate complexes were computed at the density functional BPW91 level of theory using a 6-31++G(2d) basis for C, N, O, Co, Ni, and Zn and quasi-relativistic ECP60MWB core potentials for Pt, Au and Hg: [Co(CNO)6]3-(Oh), [Ni(CNO)4]2-(D 4h), [Zn(CNO)4]2-(Td), [Pt(C N 04]2-(D 4h), [Au(CNO)2]~ (£>xh) and [Hg(CNO)4]2-(Td). The structures were optimised within the symmetries stated above and were found to represent true minima (number of imaginary frequencies, NIMAG = 0). The agreement between the calcu­ lated structural parameters and characteristic asymmetric and symmetric CNO stretching fre­ quencies is very good for all complexes. 
  Reference    Z. Naturforsch. 56b, 1376—1378 (2001); received October 16 2001 
  Published    2001 
  Keywords    DFT Calculations, Fulminate Complexes, IR Spectra 
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 TEI-XML for    default:Reihe_B/56/ZNB-2001-56b-1376_n.pdf 
 Identifier    ZNB-2001-56b-1376_n 
 Volume    56