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Modeling solid-state effects on NMR chemical shifts using electrostatic models

โœ Scribed by Nicolas Di Fiori; Anita M. Orendt; M. C. Caputo; M. B. Ferraro; J. C. Facelli

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
156 KB
Volume
42
Category
Article
ISSN
0749-1581

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โœฆ Synopsis

This paper presents a comparison of the embedded ion method (EIM) and the surface charge representation of the electrostatic embedding potential (SCREEP) method, two methods which can be used to calculate solid-state effects on NMR chemical shifts. The results in a selected group of compounds with known single-crystal solid-state NMR data and neutron diffraction structures, confirm that these effects are important in both (13)C and (15)N chemical shifts. The solid-state effects calculated by both methods are similar and of equal statistical quality when compared with the experimental data.

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