3 years ago

Solid-State 17O NMR Reveals Hydrogen-Bonding Energetics: Not All Low-Barrier Hydrogen Bonds Are Strong

Solid-State 17O NMR Reveals Hydrogen-Bonding Energetics: Not All Low-Barrier Hydrogen Bonds Are Strong
Gang Wu, Jiasheng Lu, Zhehong Gan, Andreas Brinkmann, Xianqi Kong, Ivan Hung
While NMR and IR spectroscopic signatures and structural characteristics of low-barrier hydrogen bond (LBHB) formation are well documented in the literature, direct measurement of the LBHB energy is difficult. Here, we show that solid-state 17O NMR spectroscopy can provide unique information about the energy required to break a LBHB. Our solid-state 17O NMR data show that the HB enthalpy of the O⋅⋅⋅H⋅⋅⋅N LBHB formed in crystalline nicotinic acid is only 7.7±0.5 kcal mol−1, suggesting that not all LBHBs are particularly strong. Breaking a hydrogen bond: The enthalpy of hydrogen bond formation for the O⋅⋅⋅H⋅⋅⋅N low-barrier hydrogen bond in nicotinic acid crystals was determined experimentally. A solid-state 17O NMR approach was used to directly measure the energy required to break the low-barrier hydrogen bond.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201700488

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