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Article

¹³C-¹H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid

A complete set of NMR coupling constants (¹J_C-H, ²J_C-H, ³J_C-H, and ³J_H-H) were calculated for the eight stereoisomers of quinic acid, at the B3LYP/6-311G(d,p)/PCM(methanol) level of theory. The Fermi contact term...

Rabia Hameed, Tanja van Mourik, Afsar Khan in Journal of Molecular Modeling (2018)