The Discovery Approach to NMR: Development of Chemical-Shift Additivity Tables and Application to Product Identification
A discovery-based approach to the preparation and application of chemical-shift additivity tables is presented to give students insight into the development of NMR spectral prediction software. The chemical shift of each proton in meta-dinitrobenzene is first assigned on the basis of the expected coupling constants (ortho, meta, and para) around a benzene ring. These chemical shifts are used to determine the chemical shift additivity for a nitro group ortho, meta, or para to hydrogen on a benzene nucleus. The chemical shift additivities obtained are then used to predict the NMR spectrum of the product of nitration of methylbenzoate.
Chemistry and Biochemistry
Bosch, Eric. "The Discovery Approach to NMR: Development of Chemical-Shift Additivity Tables and Application to Product Identification." Journal of Chemical Education 77, no. 7 (2000): 890.
Journal of Chemical Education