29Si NMR chemical shifts of silane derivatives

Clémence Corminbœuf, Thomas Heine, Jacques Weber

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34 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1-7
Number of pages7
JournalChemical Physics Letters
Volume357
Issue number1-2
DOIs
Publication statusPublished - 2002 May 3

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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