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

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

Copyright 2004 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 42 Spec no(2004) vom: 18. Okt., Seite S41-7
1. Verfasser: Di Fiori, Nicolas (VerfasserIn)
Weitere Verfasser: Orendt, Anita M, Caputo, M C, Ferraro, M B, Facelli, J C
Format: Aufsatz
Sprache:English
Veröffentlicht: 2004
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Carbon Isotopes Nitrogen Isotopes
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520 |a 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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700 1 |a Caputo, M C  |e verfasserin  |4 aut 
700 1 |a Ferraro, M B  |e verfasserin  |4 aut 
700 1 |a Facelli, J C  |e verfasserin  |4 aut 
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