Journal article

29Si NMR chemical shifts of silane derivatives

Geometries and 29Si NMR chem. shifts are calcd. 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 chem. shifts are in satisfying agreement with expt. within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA=PW91,PBE) level for shielding consts., 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 chem. shifts correctly. [on SciFinder (R)]


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