Issue 40, 2007

Theory and computation of nuclear magnetic resonance parameters

Abstract

The art of quantum chemical electronic structure calculation has over the last 15 years reached a point where systematic computational studies of magnetic response properties have become a routine procedure for molecular systems. One of their most prominent areas of application are the spectral parameters of nuclear magnetic resonance (NMR) spectroscopy, due to the immense importance of this experimental method in many scientific disciplines. This article attempts to give an overview on the theory and state-of-the-art of the practical computations in the field, in terms of the size of systems that can be treated, the accuracy that can be expected, and the various factors that would influence the agreement of even the most accurate imaginable electronic structure calculation with experiment. These factors include relativistic effects, thermal effects, as well as solvation/environmental influences, where my group has been active. The dependence of the NMR spectra on external magnetic and optical fields is also briefly touched on.

Graphical abstract: Theory and computation of nuclear magnetic resonance parameters

Article information

Article type
Perspective
Submitted
23 Apr 2007
Accepted
25 May 2007
First published
06 Jul 2007

Phys. Chem. Chem. Phys., 2007,9, 5399-5418

Theory and computation of nuclear magnetic resonance parameters

J. Vaara, Phys. Chem. Chem. Phys., 2007, 9, 5399 DOI: 10.1039/B706135H

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