Theoretical Chemistry Accounts

ISSN: 1432-881X (printed version)
ISSN: 1432-2234 (electronic version)

Abstract Volume 99 Issue 2 (1998) pp 71-82

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

Georg Schreckenbach (1), Tom Ziegler (2)

(1) Theoretical Division, MS B268, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
(2) Department of Chemistry, University of Calgary, Calgary, Alberta, Canada, T2N 1N4

Received: 24 October 1997 / Accepted: 19 December 1997

Abstract. 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.

Key words: Density functional theory · Electron correlation · NMR chemical shifts · Electron spin resonance · Relativistic effects · Transition metal complexes

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