Quantum mechanical calculations of NMR J coupling values in the determination of relative configuration in organic compounds.
[structure: see text] An approach relying on quantum mechanical calculations of proton-proton and proton-carbon J coupling values is proposed as a tool for assigning the relative configuration on chiral organic compounds. The method is suitable for carbon frameworks containing several adjacent stereogenic centers and may allow significant advances in the extensive use of spin-spin couplings in structural elucidation.
Bifulco
Giuseppe
G
Dipartimento di Scienze Farmaceutiche, Università di Salerno, 84084 Fisciano (SA), Italy. gomez@unisa.it
Bassarello
Carla
C
Riccio
Raffaele
R
Gomez-Paloma
Luigi
L