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29 Si NMR Shielding Tensors in Triphenylsilanes – 29 Si Solid State NMR Experiments and DFT‐IGLO Calculations
Author(s) -
Brendler Erica,
Heine Thomas,
Seichter Wilhelm,
Wagler Jörg,
Witter Raiker
Publication year - 2012
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200107
Subject(s) - chemistry , nmr spectra database , tensor (intrinsic definition) , electromagnetic shielding , bromide , nuclear magnetic resonance spectroscopy , solid state nuclear magnetic resonance , spectral line , crystallography , nuclear magnetic resonance , stereochemistry , inorganic chemistry , materials science , physics , mathematics , astronomy , pure mathematics , composite material
29 Si NMR shielding tensors of a series of triphenylsilanes Ph 3 Si R with R = Ph, Me, F, Cl, Br, OH, OMe, SH, NH 2 , SiPh 3 , C≡CPh were determined from 29 Si 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.