1H and 13C chemical shift–structure effects in anhydrous β-caffeine and four caffeine–diacid cocrystals probed by solid-state NMR experiments and DFT calculations
Debashis Majhi,
Baltzar Stevensson,
Tra Mi Nguyen
et al.
Abstract:By using density functional theory (DFT) calculations, we refined the H atom positions in the structures of β-caffeine (C), α-oxalic acid (OA; (COOH)₂), α-(COOH)₂⋅2H₂O, β-malonic acid (MA), β-glutaric acid (GA),...
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