title: Modeling solid-state effects on NMR chemical shifts using electrostatic models.
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.
authors.affiliation: Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, (1428) Buenos Aires, Argentina.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Di Fiori
authors.forename: Anita M
authors.initials: AM
authors.lastname: Orendt
authors.forename: M C
authors.initials: MC
authors.lastname: Caputo
authors.forename: M B
authors.initials: MB
authors.lastname: Ferraro
authors.forename: J C
authors.initials: JC
authors.lastname: Facelli
mesh_terms: 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
chemical_list: D002247:Carbon Isotopes; D009587:Nitrogen Isotopes