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

Nicolas Di Fiori; Anita M Orendt; M C Caputo; M B Ferraro; J C Facelli

doi:10.1002/mrc.1432

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

Nicolas Di Fiori·Anita M Orendt·M C Caputo·M B Ferraro·J C Facelli

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Abstract

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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Algorithms Carbon Isotopes Databases, Factual Electrochemistry Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical Nitrogen Isotopes Normal Distribution Journal Article Research Support, Non-U.S. Gov't

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Nicolas Di Fiori, Anita M Orendt, M C Caputo, M B Ferraro, J C Facelli. 2004. Modeling solid-state effects on NMR chemical shifts using electrostatic models.. https://doi.org/10.1002/mrc.1432

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