Home Theoretische und experimentelle Untersuchungen zur Protonierung substituierter closo-Hexaborate -[B6H5HfacF]- und [B6H5HfacCH3]- / Theoretical and Experimental Investigations on the Protonation of Substituted closo-Hexaborates -[B6H5HfacF]- and [B6H5HfacCH3]-
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Theoretische und experimentelle Untersuchungen zur Protonierung substituierter closo-Hexaborate -[B6H5HfacF]- und [B6H5HfacCH3]- / Theoretical and Experimental Investigations on the Protonation of Substituted closo-Hexaborates -[B6H5HfacF]- and [B6H5HfacCH3]-

  • B. Steuer , G. Peters and W. Preetz
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 53 Issue 9

The structural parameters and energies of the protonated compounds closo-[B6H5HfacF]- and closo-[B-H5HfacCH3]- are calculated by MP2/6-31G* optimization, as have the 1H, 11B , 13C and 19F NMR shifts using a tzp basis set and the RHF/GIAO method. The results for the octahedral molecule anions confirm the preferred localization of the additional proton in [B6H5HfacX]- in case of X = CH3 at the upper square pyramide topped by the ipso-boron atom, and in case of X = F at the lower one topped by the antipodal boron atom. The calculated NMR shifts are in good agreement with experimental data (this work). The higher BH frequencies observed for the protonated compounds as compared to the deprotonated parent clusters could be verified by ab initio frequency analyses.

Keywords : Fluoro-hexahydro-closo-hexaborate( 1 -); Methyl-hexahydro-closo-hexaborate( 1 - ); Protonation; NMR Data; Vibrational Spectra
Received: 1998-6-8
Published Online: 2014-6-2
Published in Print: 1998-9-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

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https://doi.org/10.1515/znb-1998-0910
Keywords for this article
Fluoro-hexahydro-closo-hexaborate( 1 -); Methyl-hexahydro-closo-hexaborate( 1 - ); Protonation; NMR Data; Vibrational Spectra

Articles in the same Issue

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  2. The Trichlorogermanite(II) Anion and its Gold(I) Complexes
  3. Pyridine-Derived Tetrapodal Ligands with NO4 and NN4 Donor Sets
  4. Gesteuerte Kristallisation des Gadolinium(III)-Komplexes von Diethylentriaminpentaacetat: Monomere und dimere Struktur / Controlled Crystallization of the Gadolinium(III) Complex of Diethylenetriamine-Pentaacetate: Monomeric and Dimeric Structure
  5. 2-Bromo-5-iodo-hydroquinone and its Symmetrical and Unsymmetrical Dialkylethers
  6. Metallkomplexe von biologisch wichtigen Liganden, CVI [1]. Metallkomplexe von Donor-substituierten Oxazolin-5-onen sowie von Bis(oxazolin-5-onen) / Metal Complexes of Biologically Important Ligands CVI [1], Metal Complexes of Donor Substituted Oxazolones and of Bis(oxazolones)
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  8. Kristallstrukturen von Me2Si[N(SiMe3)2]2 und [Me2Si(NPh)(NHPh)Li·OEt2]2 / Crystal Structures of Me2Si[N(SiMe3)2]2 and [Me2Si(NPh)(NHPh)Li·OEt2]2
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  21. Notizen: Die Kristallstruktur von ClPb[N(SiMe3)2]3 / Crystal Structure of ClPb[N(SiMe3)2]3
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