On the use OF 1H-NMR chemical shifts and thermodynamic data for the prediction of the predominant conformation of organic molecules in solution: the example of the flavonoid rutin

Among 44 DFT fully optimized structures (named 1–44), located on the potential energy surface for flavonoid rutin, only the φ 1 , φ 2 manually rotated structure 32, yielded an almost perfect agreement with the 1 H-NMR experimental spectrum (in DMSO- d 6 ).