en
Scientific article
Open access
English

29Si NMR chemical shifts of silane derivatives

Published inChemical physics letters, vol. 357, no. 1, p. 1-7
Publication date2002
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
Research group
Citation (ISO format)
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. doi: 10.1016/S0009-2614(02)00372-X
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal0009-2614
1068views
1333downloads

Technical informations

Creation09/21/2009 4:21:55 PM
First validation09/21/2009 4:21:55 PM
Update time03/14/2023 3:13:57 PM
Status update03/14/2023 3:13:57 PM
Last indexation01/15/2024 6:56:44 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack