2H Chemical-shift resolution and dipolar2H-1H,2H-15N correlations in solid-state MAS NMR spectroscopy for structure determination and distance measurements in hydrogen-bonded systems

In solid-state NMR, deuteron (²H) spectroscopy can be performed in full analogy to¹H spectroscopy, including²H chemical-shift resolution and²H-X dipolar correlation schemes, when the NMR experiments are conducted in a “rotor-synchronized” fashion under fast magic-angle spinning. Here, 2H-X NMR experiments of this type, including²H-¹⁵N and²H-¹H chemical-shift correlations and distance measurements, are introduced and demonstrated on cytosine monohydrate, whose acidic protons can readily be replaced by deuterons by recrystallization from D₂O. In this way,²H NMR spectroscopy provides information complementary to¹H NMR data, which is particularly useful for studying hydrogen bonds in supra- or biomolecular systems. Electronic supplementary material Supplementary material is available in the online versionof this article atand is accessible for authorized users.