29Si NMR shielding tensors in triphenylsilanes - 29Si solid state NMR experiments and DFT-IGLO calculations

Erica Brendler, Thomas Heine, Wilhelm Seichter, Jörg Wagler, Raiker Witter

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29Si NMR shielding tensors of a series of triphenylsilanes Ph 3SiR with R = Ph, Me, F, Cl, Br, OH, OMe, SH, NH 2, SiPh 3, C≡CPh were determined from 29Si CP/MAS spectra recorded at low spinning rates. In addition the principal components of the shielding tensor were calculated employing the DFT-IGLO method. For most silanes experimental and calculated values are in good accordance. Larger differences were observed for systems with hydrogen bridge forming substituents and the halides bromide and chloride. In some of the spectra the shielding information interfered with residual dipolar couplings. The different contributions of the various substituents to the principal components of the shielding tensor and the orientation of the tensor within the molecules are discussed and compared for the compounds under investigation.

Original languageEnglish
Pages (from-to)935-944
Number of pages10
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number6
Publication statusPublished - 2012 May 1


All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry

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