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

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 357卷 / 1-2期

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

页码：1 / 7

页数：7

共 33 条

[1] Empirical calculations of 29Si NMR chemical shielding tensors:: A partial charge model investigation of hydrolysis in organically modified alkoxy silanes
Alam, TM
Henry, M
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (01) : 23 - 28
[2] AB-INITIO CALCULATIONS OF THE STRUCTURE AND PROPERTIES OF DISILOXANE - THE EFFECT OF ELECTRON CORRELATION AND BASIS-SET EXTENSION
BAR, MR
SAUER, J
[J]. CHEMICAL PHYSICS LETTERS, 1994, 226 (3-4) : 405 - 412
[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[4] An ab initio study of the effect on the Si-29 NMR chemical shift of dihydroxysilane of geometry changes expected on approach to a surface
Clayden, NJ
Moore, EA
Selina, WL
Roberts, DR
[J]. CHEMICAL PHYSICS LETTERS, 1996, 248 (3-4) : 173 - 178
[5] THE FAILURE OF THE MO-BASED THEORETICAL EXPLANATIONS FOR BENDING OF DISILOXANE
CSONKA, GI
REFFY, J
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 332 (03): : 187 - 188
[6] DENSITY-FUNCTIONAL STUDY OF THE EQUILIBRIUM GEOMETRY AND SI-O-SI POTENTIAL-ENERGY CURVE OF DISILOXANE
CSONKA, GI
REFFY, J
[J]. CHEMICAL PHYSICS LETTERS, 1994, 229 (03) : 191 - 197
[7] SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS
DITCHFIELD, R
[J]. MOLECULAR PHYSICS, 1974, 27 (04) : 789 - 807
[8] Foster J. M., 1960, REV MOD PHYS, V32, P296
[9] Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01
[10] OPTIMIZATION OF GAUSSIAN-TYPE BASIS-SETS FOR LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS .1. BORON THROUGH NEON, OPTIMIZATION TECHNIQUE AND VALIDATION
GODBOUT, N
SALAHUB, DR
ANDZELM, J
WIMMER, E
[J]. CANADIAN JOURNAL OF CHEMISTRY, 1992, 70 (02) : 560 - 571

← 1 2 3 4 →