The hydrogen-bonding network in anhydrous chitosan crystal was studied using a combination of neutron crystallography and quantum chemical calculation. The locations of the hydroxyl hydrogen were directly resolved using Fourier omit maps applied to neutron diffraction data, whereas the amino hydrogen atoms were determined based on geometrical optimization using periodic density functional theory (DFT) calculation. Energy optimization of the hydrogen positions based on DFT calculation allowed the measurement of the hydrogen-bond energies. In the chitosan crystal, the hydroxyl groups mostly play a role as hydrogen-bond donors while the amino moiety behaves as a strong acceptor but a poor donor.

结合中子晶体学和量子化学计算研究了无水壳聚糖晶体中的氢键网络。使用应用于中子衍射数据的傅立叶省略图可以直接解析羟基氢的位置，而氨基氢原子是根据几何优化使用周期密度泛函理论（DFT）计算得出的。基于DFT计算对氢位置进行能量优化，可以测量氢键能。在壳聚糖晶体中，羟基主要充当氢键供体，而氨基部分则充当强受体，但供体较差。