29Si NMR chemical shifts of silane derivatives
Corminboeuf, Clemence; Heine, Thomas; Weber, Jacques
2002

Résumé

Geometries 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)]

Détails

Titre 29Si NMR chemical shifts of silane derivatives
Auteur(s) Corminboeuf, Clemence ; Heine, Thomas ; Weber, Jacques
Publié dans Chemical Physics Letters
Volume 357
Numéro 1,2
Pages 1-7
Date 2002
ISSN 0009-2614
Mots-clés (libres)
Note CAN 137:162664
77-7
Magnetic Phenomena
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
Journal
written in English.
681-84-5 (Tetramethoxysilane); 992-94-9 (Methylsilane); 993-07-7 (Trimethylsilane); 1066-40-6 (Trimethylhydroxysilane); 1066-42-8 (Dimethyldihydroxysilane); 1111-74-6 (Dimethylsilane); 1112-39-6 (Dimethyldimethoxysilane); 1185-55-3 (Methyltrimethoxysilane); 1590-87-0 (Disilane); 1825-61-2 (Trimethylmethoxysilane); 2445-53-6 (Methyltrihydroxysilane); 7783-26-8 (Trisilane); 7783-29-1 (Tetrasilane); 7803-62-5 (Silane); 10193-36-9 (Silicon tetrahydroxide); 13597-87-0 (Iso-tetrasilane); 14868-53-2 (Pentasilane); 14868-54-3 (Iso-pentasilane); 15947-57-6 (Neo-pentasilane) Role: PRP (Properties) (29Si NMR chem. shifts of silanes, methylsilanes, methoxysilanes, and methylmethoxysilanes calcd. theor.)
DOI https://doi.org/10.1016/S0009-2614(02)00372-X
Laboratoires LCMD
Le document apparaît dans Production scientifique et compétences > SB - Faculté des sciences de base > ISIC - Institut des sciences et ingénierie chimiques > LCMD - Laboratoire de design moléculaire computationnel
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Date de création de la notice 2007-10-22