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1991 (1)
1Author    J. Thesing, J. Baurmeister, W. Preetz, D. Thiery, H. G. Von SchneringRequires cookie*
 Title    Kristallstrukturen  
 Abstract    von [P(C6H 5)4 l2 lB6Cl6](CH3CN) 2 und |P(C 6H 5)4]2 lB6Br6](CH3CN) 2 sowie Schwingungsspektren und Normalkoordinatenanalyse der isotopomeren c/osö-Hexahalogenohexaborate |"B",#B6-Ä I 2' , X = Cl, Br; n = 0 -6 Crystal Structures o f [P(C6H 5)4]2[B6C16](C H ,C N)2 and [P(C6H s)4]2[B6Br6](CH3CN)2, Vibrational Spectra and Norm al C oordinate Analysis of Isotopomeric cVavo-Hexahalogenohexaborates [n B"10B6_/?X6]2", X = Cl, Br; n = 0 -6 The crystal structures o f (TPP)2[B6C16](CH3CN)2 and (TPP)2[B6Br6](CH3CN)2 were deter­ mined from single crystal X-ray diffraction analyses at 147 K. They are triclinic, space group P I, and contain nearly regular octahedral anions with bond lengths d (B -B) 1.716, d (B -C l) 1.818 for [B6C16]2" and d (B -B) 1.684, d (B -B r) 1.993 A for [B6Br6]2~. Using these molecular data, norm al coordinate analyses for the ten isotopomers [n Bnl0B6_nX6]2", n = 0 -6 , X = Cl, Br, including the pairs of geometric isomers for n = 2, 3, 4 have been performed, based on a general valence force field. W ith a set of 8 force constants for Cs2[B6Br6] (e.g. fd(BB) = 1.39, fd(BBr) = 3.18 mdyn/Ä) and 10 for Cs2[B6Cl6] (e.g. fd(BB) = 1.30, fd(BCl) = 4.01 mdyn/Ä) the calculated frequencies are in good agreement with observed IR (10 K) and Raman bands (80 K) in natural abundance as well as for "B-and l0B-enriched derivatives. For the series [B6X6]2", X = Cl, Br, I the correlation of decreasing bond lengths d(B -B) and increasing force constants fd(BB) along with vibrational coupling between the B6 cage and the substituent sphere is discussed. 
  Reference    Z. Naturforsch. 46b, 800—808 (1991); eingegangen am 6. Dezember 1990 
  Published    1991 
  Keywords    H exachlorohexaborate(2-), H exabrom ohexaborate(2-), Crystal Structure, Normal Coordinate Analysis, Isotopomers 
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 TEI-XML for    default:Reihe_B/46/ZNB-1991-46b-0800.pdf 
 Identifier    ZNB-1991-46b-0800 
 Volume    46