Geometries and 29Si NMR chemical shifts are calculated for silanes SinH2n+2, n = 1......5, methylsilanes SiHnMe4-n, methoxysilanes SiHn(OMe)4 and methylmethoxysilanes SiMen(OME)? 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-HI/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.
Bibliographical noteFunding Information:
The work is a part of Project 20-63496.00 of the Swiss National Science Foundation. The authors wish to thank Dr. S. Patchkovskii for providing unpublished information.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry