29Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction

被引：64

作者：

Truflandier, Lionel A. ^{[2
]}

Brendler, Erica ^{[3
]}

Wagler, Joerg ^{[1
]}

Autschbach, Jochen ^{[2
]}

机构：

[1] Tech Univ Bergakad Freiberg, Inst Anorgan Chem, D-09596 Freiberg, Germany

[2] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA

[3] Tech Univ Bergakad Freiberg, Inst Analyt Chem, D-09596 Freiberg, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 01期

基金：

美国国家科学基金会;

关键词：

heterometallic complexes; nickel; NMR spectroscopy; relativistic effects; silicon; DENSITY-FUNCTIONAL CALCULATIONS; HEAVY-METAL COMPOUNDS; COUPLING-CONSTANTS; CHEMICAL-SHIFTS; ALTERNATIVE LIGANDS; TRIPOD-LIGANDS; NMR-SPECTRA; COMPLEXES; APPROXIMATION; BOND;

D O I：

10.1002/anie.201005431

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

SO what? Spectral features caused by relativistic effects on chemical shift tensors are not always looked for in solid-state NMR spectroscopy. Slow-rotation 29Si magic-angle spinning (MAS) NMR measurements on the triad [ClTM(μ-mt)4SiCl] (TM=Pt, Pd, Ni; mt=2-mercapto-1- methylimidazolide) reveal that heavy-atom spin-orbit (SO) coupling has a dramatic impact on the 29Si NMR spectral peak shape. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：255 / 259

页数：5

共 48 条

[1] [Anonymous], 2004, ANGEW CHEM INT EDIT
[2] Relativistic Computations of NMR Parameters from First Principles: Theory and Applications
Autschbach, J.
Zheng, S.
[J]. ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 67, 2009, 67 : 1 - 95
[3] Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds
Autschbach, J
Ziegler, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (03) : 936 - 947
[4] Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies
Autschbach, J
Ziegler, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (21) : 9410 - 9418
[5] NMR measurements and density functional calculations of the 199Hg-13C spin-spin coupling tensor in methylmercury halides
Autschbach, Jochen
Kantola, Anu M.
Jokisaari, Jukka
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (24) : 5343 - 5348
[6] Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin-Spin Coupling Constants
Autschbach, Jochen
[J]. CHEMPHYSCHEM, 2009, 10 (13) : 2274 - 2283
[7] BAERENDS EJ, ADF 2009 SCM THEOR C
[8] BAGNO A, 2010, ANGEW CHEM, V122, P1101
[9] NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions
Bagno, Alessandro
Bini, Riccardo
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2010, 49 (06) : 1083 - 1086
[10] Measurement of Δ1J(199Hg, 31P) in [HgPCy3(OAc)2]2 and relativistic ZORA DFT investigations of mercury-phosphorus coupling tensors
Bryce, David L.
Courchesne, Noemie Manuelle Dorval
Perras, Frederic A.
[J]. SOLID STATE NUCLEAR MAGNETIC RESONANCE, 2009, 36 (04) : 182 - 191

← 1 2 3 4 5 →