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29Si NMR chemical shifts of silane derivatives

Contributors

Corminboeuf, Anne-Clémence; Heine, Thomas; Weber, Jacques

Published in

Chemical physics letters, vol. 357, no. 1, p. 1-7

Publication date

2002

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

UNIGE affiliation entities

UNIGE research groups

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)

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Additional URL for this publication

http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFN-45FSWRD-6-28&_cdi=5231&_orig=browse&_coverDate=05%2F03%2F2002&_sk=996429998&view=c&wchp=dGLbVzb-lSztb&_acct=C000043220&_version=1&_userid=779890&md5=78e92d1fb8dd023e86b9cbaa3bd861d3&ie=f.pdf

Journal ISSN

0009-2614
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Technical informations

Creation

21/09/2009 16:21:55

First validation

21/09/2009 16:21:55

Update

14/03/2023 15:13:57

Status update

14/03/2023 15:13:57

Last indexation

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