Density functional calculations of NMR chemical shifts and ESR g-tensors

被引:0
作者
Georg Schreckenbach
Tom Ziegler
机构
[1] Theoretical Division,
[2] MS B268,undefined
[3] Los Alamos National Laboratory,undefined
[4] Los Alamos,undefined
[5] NM 87545,undefined
[6] USA ,undefined
[7] Department of Chemistry,undefined
[8] University of Calgary,undefined
[9] Calgary,undefined
[10] Alberta,undefined
[11] Canada,undefined
[12] T2N 1N4,undefined
来源
Theoretical Chemistry Accounts | 1998年 / 99卷
关键词
Key words: Density functional theory; Electron correlation; NMR chemical shifts; Electron spin resonance; Relativistic effects; Transition metal complexes;
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摘要
An overview is given on recent advances of density functional theory (DFT) as applied to the calculation of nuclear magnetic resonance (NMR) chemical shifts and electron spin resonance (ESR) g-tensors. This is a new research area that has seen tremendous progress and success recently; we try to present some of these developments. DFT accounts for correlation effects efficiently. Therefore, it is the only first-principle method that can handle NMR calculations on large systems like transition-metal complexes. Relativistic effects become important for heavier element compounds; here we show how they can be accounted for. The ESR g-tensor is related conceptually to the NMR shielding, and results of g-tensor calculations are presented. DFT has been very successful in its application to magnetic properties, for metal complexes in particular. However, there are still certain shortcomings and limitations, e.g., in the exchange-correlation functional, that are discussed as well.
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页码:71 / 82
页数:11
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