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29Si NMR chemical shifts of silane derivatives

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Published in Chemical Physics Letters. 2002, vol. 357, no. 1, p. 1-7
Abstract Geometries and 29Si NMR chemical shifts are calculated for silanes SinH2n+2, n=1,…,5, methylsilanes SiHnMe4−n, methoxysilanes SiHn(OMe)4−n, and methylmethoxysilanes SiMen(OMe)4−n, n=0,…,4. Geometries and 29Si NMR chemical shifts are in satisfying agreement with experiment within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA=PW91,PBE) level for shielding constants, which is an improvement to B88PW86, P86PW86 and B3LYP results. If an auxiliary basis is applied to express the Coulomb potential, g-functions have to be included to reproduce SiOSi angles and 29Si NMR chemical shifts correctly.
Keywords Theoretical NMR calculations
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Research group Groupe Weber
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CORMINBOEUF, Anne-Clémence, HEINE, Thomas, WEBER, Jacques. 29Si NMR chemical shifts of silane derivatives. In: Chemical Physics Letters, 2002, vol. 357, n° 1, p. 1-7. https://archive-ouverte.unige.ch/unige:3224

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Deposited on : 2009-09-21

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