Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J -DP4 Methods

GAVÍN, JOSÉ A.; HERNÁNDEZ DARANAS, ANTONIO; GRIMBLAT, NICOLÁS; SAROTTI, ARIEL M.

ORGANIC LETTERS

AMER CHEMICAL SOC

Lugar: Washington; Año: 2019 vol. 21 p. 4003 - 4007

1523-7060

A systematic study to include 3JHH couplings into DP4 formalism (J-DP4) led to the development of three alternative strategies. The dJ-DP4 (direct) approach involves a new DP4-like equation including an additional probability term given by 3JHH. The iJ-DP4 (indirect) approach explores the original DP4 method with a restricted conformational search. Despite both strategies performing better than DP4, their combined use (iJ/dJ-DP4) provided the best results, with a 2.5-fold performance improvement at similar or lower computational cost.