Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes

被引：29
|
作者：
Falivene, Laura [1 ]
Cavallo, Luigi [1 ]
机构：
[1] King Abdullah Univ Sci & Technol, Kaust Catalysis Ctr, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia
来源：
COORDINATION CHEMISTRY REVIEWS | 2017年 / 344卷
关键词：
N-heterocyclic carbenes; Density functional theory; Nuclear magnetic resonance; pi-Acidity; sigma-Donicity; Paramagnetic shielding; DENSITY-FUNCTIONAL THEORY; CHEMICAL-SHIFTS; SHIELDING CONSTANTS; LIGAND PROPERTIES; CATALYSTS; TENSORS; PERFORMANCE; PREDICTION; REACTIVITY; METHYLENE;
D O I：
10.1016/j.ccr.2016.12.015
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Recent theoretical analysis of the NMR properties of free N-heterocyclic carbenes (NHC) and metal-NHC complexes has complemented experiments, allowing the establishment of structure/property relationships and the rationalization of otherwise surprising experimental results. In this review, the main conclusions from recent literature are discussed, with the aim to offer a vision of the potential of theoretical analyses of NMR properties. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：101 / 114
页数：14
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