Corminboeuf, ClemenceHeine, ThomasWeber, Jacques2007-10-222007-10-222007-10-22200210.1016/S0009-2614(02)00372-Xhttps://infoscience.epfl.ch/handle/20.500.14299/13169Geometries 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)]Silanes Role: PRP (Properties) (alkoxy; 29Si NMR chem. shifts of silanesmethylsilanesmethoxysilanesand methylmethoxysilanes calcd. theor.); NMR (chem. shift; 29Si NMR chem. shifts of silanesmethylsilanesmethoxysilanesand methylmethoxysilanes calcd. theor.); Molecular structure (29Si NMR chem. shifts of silanesmethylsilanesmethoxysilanesand methylmethoxysilanes calcd. theor.); Silanes Role: PRP (Properties) (29Si NMR chem. shifts of silanesmethylsilanesmethoxysilanesand methylmethoxysilanes calcd. theor.)silanes methylsilanes methoxysilanes methylmethoxysilanes NMR chem shift; silane deriv NMR chem shifttext::journal::journal article::research article