29Si NMR chemical shifts of silane derivatives

被引:38
作者
Corminboeuf, C [1 ]
Heine, T [1 ]
Weber, J [1 ]
机构
[1] Univ Geneva, Dept Chem Phys, CH-1211 Geneva, Switzerland
关键词
D O I
10.1016/S0009-2614(02)00372-X
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Geometries and Si-29 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 Si-29 NMR chemical shifts are in satisfying agreement with experiment within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA = PW9.1PBE) 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 Si-29 NMR chemical shifts correctly, (C) 2002 Published by Elsevier Science B.V.
引用
收藏
页码:1 / 7
页数:7
相关论文
共 33 条