Modeling solid-state effects on NMR chemical shifts using electrostatic models.
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.
Di Fiori
Nicolas
N
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina.
Orendt
Anita M
AM
Caputo
M C
MC
Ferraro
M B
MB
Facelli
J C
JC
D000465:Algorithms; D002247:Carbon Isotopes; D016208:Databases, Factual; D004563:Electrochemistry; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000706:statistics & numerical data*; D008956:Models, Chemical; D009587:Nitrogen Isotopes; D016011:Normal Distribution
D002247:Carbon Isotopes; D009587:Nitrogen Isotopes