Abstract
This article presents a discussion of the origin of the chemical shieldings, which is followed by a discussion on how they are calculated using state-of-the-art electronic structure methods. Several examples of quantum chemical calculations of chemical shieldings in common nuclei are presented to provide the reader with a general overview of the reliability of these calculations. The shortcomings of the current methods are finally discussed.
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© 2008 Springer
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Facelli, J.C. (2008). Modeling NMR Chemical Shifts. In: Webb, G.A. (eds) Modern Magnetic Resonance. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3910-7_6
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DOI: https://doi.org/10.1007/1-4020-3910-7_6
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-3894-5
Online ISBN: 978-1-4020-3910-2
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