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B3LYP/6‐31G(d,p) optimized structures (φ1 and φ2 rotated) for the preferred sugar moieties conformations of rutin in DMSO solution, along with B3LYP/6‐31G(d,p) relative energy values (in kcal mol−1). Experimental (in [D6]DMSO) from Ref. 46 (a) and B3LYP/6‐31G(d,p)‐PCM‐DMSO (b–f) 1H NMR spectra are also shown. The hydrogen atoms showing larger deviations are highlighted in pink color.
