Modeling solid-state effects on NMR chemical shifts using electrostatic models.
Publication
, Journal Article
Di Fiori, N; Orendt, AM; Caputo, MC; Ferraro, MB; Facelli, JC
Published in: Magn Reson Chem
October 2004
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.
Duke Scholars
Published In
Magn Reson Chem
DOI
ISSN
0749-1581
Publication Date
October 2004
Volume
42 Spec no
Start / End Page
S41 / S47
Location
England
Related Subject Headings
- Physical Chemistry
- Normal Distribution
- Nitrogen Isotopes
- Models, Chemical
- Magnetic Resonance Spectroscopy
- Hydrogen Bonding
- Electrochemistry
- Databases, Factual
- Carbon Isotopes
- Algorithms
Citation
APA
Chicago
ICMJE
MLA
NLM
Di Fiori, N., Orendt, A. M., Caputo, M. C., Ferraro, M. B., & Facelli, J. C. (2004). Modeling solid-state effects on NMR chemical shifts using electrostatic models. Magn Reson Chem, 42 Spec no, S41–S47. https://doi.org/10.1002/mrc.1432
Di Fiori, Nicolas, Anita M. Orendt, M. C. Caputo, M. B. Ferraro, and J. C. Facelli. “Modeling solid-state effects on NMR chemical shifts using electrostatic models.” Magn Reson Chem 42 Spec no (October 2004): S41–47. https://doi.org/10.1002/mrc.1432.
Di Fiori N, Orendt AM, Caputo MC, Ferraro MB, Facelli JC. Modeling solid-state effects on NMR chemical shifts using electrostatic models. Magn Reson Chem. 2004 Oct;42 Spec no:S41–7.
Di Fiori, Nicolas, et al. “Modeling solid-state effects on NMR chemical shifts using electrostatic models.” Magn Reson Chem, vol. 42 Spec no, Oct. 2004, pp. S41–47. Pubmed, doi:10.1002/mrc.1432.
Di Fiori N, Orendt AM, Caputo MC, Ferraro MB, Facelli JC. Modeling solid-state effects on NMR chemical shifts using electrostatic models. Magn Reson Chem. 2004 Oct;42 Spec no:S41–S47.
Published In
Magn Reson Chem
DOI
ISSN
0749-1581
Publication Date
October 2004
Volume
42 Spec no
Start / End Page
S41 / S47
Location
England
Related Subject Headings
- Physical Chemistry
- Normal Distribution
- Nitrogen Isotopes
- Models, Chemical
- Magnetic Resonance Spectroscopy
- Hydrogen Bonding
- Electrochemistry
- Databases, Factual
- Carbon Isotopes
- Algorithms