GIAO NMR shift calculation has been applied to the challenging task of assigning stereochemistry to complex molecules such as natural products. Two new approaches, CP3 and DP4, have been developed for quantifying the agreement between calculated and experimental shifts in two different situations. These approaches are significantly more successful at making correct assignments with high confidence than are those based on the correlation coefficient and mean absolute error.

Assigning stereochemistry using GIAO NMR shift calculation

239th National Meeting (2010)

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