TY - JOUR
T1 - 29Si NMR shielding tensors in triphenylsilanes - 29Si solid state NMR experiments and DFT-IGLO calculations
AU - Brendler, Erica
AU - Heine, Thomas
AU - Seichter, Wilhelm
AU - Wagler, Jörg
AU - Witter, Raiker
PY - 2012/5
Y1 - 2012/5
N2 - 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.
AB - 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.
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U2 - 10.1002/zaac.201200107
DO - 10.1002/zaac.201200107
M3 - Article
AN - SCOPUS:84861801697
VL - 638
SP - 935
EP - 944
JO - Zeitschrift fur Anorganische und Allgemeine Chemie
JF - Zeitschrift fur Anorganische und Allgemeine Chemie
SN - 0044-2313
IS - 6
ER -