Hoser A A, Sovago I, Lanza A, Madsen A Ø
Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Żwirki i Wigury 101, 02-089, Warsaw, Poland.
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark.
Chem Commun (Camb). 2017 Jan 10;53(5):925-928. doi: 10.1039/c6cc06799a.
The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure.
利用在10 K和123 K温度下进行的精确X射线衍射测量，对一水合没食子酸IV型看似不可预测的结构进行了研究。测量结果表明，该结构在10 K时是适度调制的，在较高温度下是无序的。借助电荷密度建模和周期性密度泛函理论计算，我们表明无序使结构得到了显著的稳定。
